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Li Hao

Section

Advanced Institute for Materials Research

Job title

Professor

Degree

Ｐｈ．Ｄ．（The University of Texas at Austin）

researchmap

https://researchmap.jp/haoli

J-GLOBAL ID

202201004400489099

e-Rad No.

50967198

ORCID

https://orcid.org/0000-0002-7577-1366

Research History 5

2025/07 - Present

Tohoku University　Advanced Institute for Materials Research　Professor (Distinguished Professor), Principal Investigator
2025/04 - 2025/06

Tohoku University　Advanced Institute for Materials Research　Professor, Principal Investigator
2022/04 - 2025/03

Tohoku University　Advanced Institute for Materials Research　Jr. Principal Investigator, Associate Professor
2020/01 - 2022/03

Technical University of Denmark　Catalysis Theory Center, Department of Physics　Postdoctoral Researcher
2015/09 - 2019/12

The University of Texas at Austin　Department of Chemistry; The Oden Institute for Computational and Engineering Sciences　Ph.D. Researcher

Education 3

The University of Texas at Austin　Department of Chemistry and The Oden Institute for Computational and Engineering Sciences

2015/09 - 2019/12
University of California, Los Angeles　Institute for Pure & Applied Mathematics (IPAM)

2017/09 - 2017/12
Sichuan University　School of Chemistry

2011/09 - 2015/06

Committee Memberships 7

Editorial Board Member, Symmetry (Journal)

2024/07 - Present
AIMS Materials Science, AIMS Press　Editorial Board

2024/02 - Present
Energies (Journal)　Editorial Board Member

2021 - Present
Nano Materials Science (Journal), Elsevier　Youth Editorial Board

2023/07 - 2025
Frontiers of Chemical Science & Engineering (Journal), Springer　Youth Editorial Board

2023/01 - 2025
Frontiers of Physics (Journal), Springer　Youth Editorial Board

2022/06 - 2025
Advanced Powder Materials (Journal), Elsevier　Youth Editorial Board

2022/09 - 2024

Show all ︎Show first 5

Professional Memberships 1

American Chemical Society

2022 - Present

Research Interests 5

Digital Chemistry
Materials Theory
Catalysis Theory
Density Functional Theory
Artificial Intelligence

Research Areas 5

Natural sciences / Bio-, chemical, and soft-matter physics /
Natural sciences / Mathematical physics and basic theory /
Energy / Earth resource engineering, energy science /
Nanotechnology/Materials / Structural/physical organic chemistry /
Nanotechnology/Materials / Basic physical chemistry /

Awards 25

2024 Outstanding Contribution Award, as an Associate Editor of Journal of Materials Informatics

2025/02　Journal of Materials Informatics
Top 2% of the World’s Most Highly Cited Scientists in 2023

2024/09　Elsevier and Stanford University
Outstanding Reviewer

2024/03　Chemical Communications, Royal Society of Chemistry
Excellent Young Editorial Board Member

2024/03　Nano Materials Science, Elsevier
Core Research Cluster for Materials Science Award

2023/11　Tohoku University
Top 2% of the World’s Most Highly Cited Scientists in 2022

2023/10　Elsevier and Stanford University
Most popular article in 2022 for Journal of Materials Chemistry A

2023/01　Royal Society of Chemistry
Outstanding Review-Type Paper of Chemistry – A European Journal

2022/12　Chemistry – A European Journal, Wiley Publisher
Top 2% of the World’s Most Highly Cited Scientists in 2021

2022/10　Elsevier and Stanford University
Surface Science Young Investigator

2022/03　American Chemical Society (ACS)
Most popular article in 2021 for Journal of Materials Chemistry A

2022　Royal Society of Chemistry
Top 2% of the World’s Most Highly Cited Scientists in 2020

2021/10　Elsevier and Stanford University
AIChE Best Fundamental Paper Award

2020/10　American Institute of Chemical Engineers (AIChE)
2019 Top 10 Outstanding Reviewer of Chemical Communications

2020/03　Royal Society of Chemistry
Finalist, ECR Reviewers' Choice Award

2019/09　Publons
Emerging Investigators in Materials Chemistry

2019/05　Royal Society of Chemistry
Graduate Student Professional Development Award

2019/02　The University of Texas at Austin
2019 MDPI Sustainability Travel Award

2019/02　MDPI
Crowd Favorite Research

2019/02　UT Energy Week Research Showcase
Department Excellence Fellowship (Highest Fellowship in UT Chem)

2019/01　Department of Chemistry, The University of Texas at Austin
University Graduate Continuing Fellowship (Highest Fellowship in UT Graduate School)

2019　The University of Texas at Austin
2018 Top (1%) Journal Reviewers in Chemistry

2018/09　Publons
2017 Top (1%) Journal Reviewers in Materials Science

2017/09　Publons
Most Valued Reviewers of Infrared Physics and Technology

2017/04　Elsevier
2017 Hamilton/Schoch Fellowship

2017/01　The University of Texas at Austin

Show all ︎Show 5

Papers 278

The hidden engine of AI in electrocatalysis: Databases and knowledge graphs at work Invited Peer-reviewed

Di Zhang, Hao Li

Molecular Chemistry & Engineering　2025/09

DOI： 10.1016/j.mochem.2025.100003 　

ISSN： 3050-7960
A materials map integrating experimental and computational data via graph-based machine learning for enhanced materials discovery Peer-reviewed

Y. Hashimoto, X. Jia, H. Li, T. Tomai

APL Machine Learning　2025/09/01

DOI： 10.1063/5.0274812 　

ISSN： 2770-9019

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<jats:p>Materials informatics (MI), emerging from the fusion of materials science and data science, has the potential to greatly accelerate material development and discovery. Although MI relies on data from both computational and experimental studies, their integration remains challenging. In our previous study, we addressed this challenge by training a machine learning model on experimental data and applying it to compositional entries in a computational database, thereby creating a unified dataset. In this study, we use these integrated datasets to construct material maps that visualize the relationships between material properties and structural features. The goal is to provide experimental researchers with a practical tool for exploring structurally similar compounds and thus their associated routes. We generate the materials map using the MatDeepLearn (MDL) framework, which represents crystal structures as graphs and employs deep learning for property prediction. Statistical analyses reveal that the MDL equipped with a message passing neural network (MPNN) architecture efficiently captures features related to the structural complexity of materials. Interestingly, this representational advantage does not always lead to higher accuracy in property prediction. We attribute this finding to the strong learning capacity of MPNN, which contributes primarily to the organization of data points within the materials map rather than to incremental gains in predictive precision.</jats:p>
Reinforcing the Chemical Bonding in Pt₃Ni Catalysts via Metallic Interface‐Directed Activation for Durable Fuel Cells Peer-reviewed

Min Chen, Chunxia Wu, Hao Li, Hengyu Zhang, Qiao Liu, Jie He, Yu Zhou, Daoxiong Wu, Jing Li, Ruisong Li, Xinlong Tian, Zhengpei Miao

Advanced Functional Materials　2025/07/23

DOI： 10.1002/adfm.202512164 　

ISSN： 1616-301X 1616-3028

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<jats:title>Abstract</jats:title><jats:p>Pt–Ni alloys are widely recognized as the most promising catalysts for the oxygen reduction reaction in proton exchange membrane fuel cells. However, the practical application of Pt–Ni catalysts is hindered by their limited durability, predominantly attributed to Ni corrosion and particle agglomeration. Herein, a metallic Pt–Ti interface (i.e., Pt<jats:sub>3</jats:sub>Ni/TiN) with directed fast electron pathways is proposed and constructed to effectively reinforce the Pt─Ni bonding strength and suppress Ostwald ripening. The distinctive interface of Pt<jats:sub>3</jats:sub>Ni/TiN demonstrates a remarkable 7.2‐fold decrease in Ni dissolution and minimal change in average particle diameter compared to its carbon‐supported counterpart (Pt<jats:sub>3</jats:sub>Ni/C) following accelerated durability testing. Moreover, the fabricated Pt<jats:sub>3</jats:sub>Ni/TiN catalyst exhibits a notable 78% retention in mass activity after aggressive square‐wave potential cycling, meeting the US Department of Energy's 2025 targets. This study provides a promising strategy for enhancing the durability of Pt–based catalysts through deliberate manipulation of interface properties.</jats:p>
Advancing Electrochemical Nitrate Reduction: Overcoming Rate‐Limiting Bottlenecks with Copper/Cobalt Catalysts Peer-reviewed

Jin Li, Yuan Wang, Xiujing Xing, Yang Wang, Wei Xiong, Hao Li

Advanced Functional Materials　2025/07/23

DOI： 10.1002/adfm.202513717 　

ISSN： 1616-301X 1616-3028

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<jats:title>Abstract</jats:title><jats:p>Electrochemical Nitrate Reduction (NO<jats:sub>3</jats:sub><jats:sup>−</jats:sup>RR) is a promising green process for producing ammonia and treating waste water. The nitrate‐to‐ammonia reduction involves multi‐step electron/proton‐transfer processes, where the NO<jats:sub>3</jats:sub><jats:sup>−</jats:sup>→NO<jats:sub>2</jats:sub><jats:sup>−</jats:sup> step may serve as the rate‐determining step, posing a critical bottleneck for efficient NH<jats:sub>3</jats:sub> synthesis. In this paper, the emulsion hydrothermal method is used to synthesize spherical and nanoflower‐like CuO/CuCo<jats:sub>2</jats:sub>O<jats:sub>4</jats:sub> catalysts with small particle stacking. Among them, CuCo<jats:sub>2</jats:sub>O<jats:sub>4</jats:sub> perfectly inherits the advantages of CuO and Co<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub>, and successfully connects the two‐step reactions of NO<jats:sub>3</jats:sub><jats:sup>−</jats:sup>→NO<jats:sub>2</jats:sub><jats:sup>−</jats:sup> and NO<jats:sub>2</jats:sub><jats:sup>−</jats:sup>→NH<jats:sub>3</jats:sub> in series. The CuO formed by excess copper doping is reduced to monomeric copper during electrolysis. Cu is able to synergize with CuCo<jats:sub>2</jats:sub>O<jats:sub>4</jats:sub> to break through the bottleneck of the rate‐limiting step of NO<jats:sub>3</jats:sub><jats:sup>−</jats:sup>→NO<jats:sub>2</jats:sub><jats:sup>−</jats:sup>, exhibiting almost the same ammonia production efficiency in both NO<jats:sub>3</jats:sub><jats:sup>−</jats:sup>RR and nitrite reduction reaction (NO<jats:sub>2</jats:sub><jats:sup>−</jats:sup>RR). The NH<jats:sub>3</jats:sub> yield of Cu/CuCo<jats:sub>2</jats:sub>O<jats:sub>4</jats:sub> at −0.70 V (vs RHE) reached a maximum of 24.58 mg h<jats:sup>−1</jats:sup> mg<jats:sub>cat</jats:sub><jats:sup>−1</jats:sup> under neutral electrolyte conditions and exhibited 100% Faraday efficiency for NH<jats:sub>3</jats:sub>. Under the same conditions (where the reaction substrate is NO<jats:sub>2</jats:sub><jats:sup>−</jats:sup>), Cu/CuCo<jats:sub>2</jats:sub>O<jats:sub>4</jats:sub> reached an NH<jats:sub>3</jats:sub> yield of 24.34 mg h<jats:sup>−1</jats:sup> mg<jats:sub>cat</jats:sub><jats:sup>−1</jats:sup> in NO<jats:sub>2</jats:sub><jats:sup>−</jats:sup>RR.</jats:p>
The Key Steps and Distinct Performance Trends of Pyrrolic vs Pyridinic M–N–C Catalysts in Electrocatalytic Nitrate Reduction Peer-reviewed

Qiuling Jiang, Mingyao Gu, Shen Pei, Tianyi Wang, Fangzhou Liu, Xin Yang, Di Zhang, Zhijian Wu, Ying Wang, Li Wei, Hao Li

Journal of the American Chemical Society　2025/07/09

DOI： 10.1021/jacs.5c09199 　

ISSN： 0002-7863 1520-5126
Rare earths evoked gradient orbital coupling in electrocatalysis: Recent advances and future perspectives Peer-reviewed

Xuan Wang, Meng Li, Yawen Tang, Hao Li, Gengtao Fu

Progress in Materials Science　2025/07

DOI： 10.1016/j.pmatsci.2025.101539 　

ISSN： 0079-6425
Unraveling the Potential-Dependent Selectivity of Propylene Electrooxidation: The Role of Electrochemistry-Induced Reconstruction Peer-reviewed

Danyang Li, Panpan Sun, Di Zhang, Hao Li, Haoxiang Xu, Dapeng Cao

Journal of the American Chemical Society　2025/07/01

DOI： 10.1021/jacs.5c07246 　

ISSN： 0002-7863 1520-5126
Chlorine‐dopant dynamically stabilizes Cu⁰/Cu⁺ active sites for selective <scp>CO₂</scp> electroreduction to multicarbon products Peer-reviewed

Chunzhong Li, Zhongyuan Guo, Jialin Cui, Tingting Zhang, Zhongliang Liu, Xiaoqing Mao, Yongjun Shen, Saiwu Yang, Yingfang Jiang, Pinghui Tang, Hao Li, Huihui Li, Chunzhong Li

AIChE Journal　2025/06/29

DOI： 10.1002/aic.18934 　

ISSN： 0001-1541 1547-5905

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<jats:title>Abstract</jats:title><jats:p>The electrochemical CO<jats:sub>2</jats:sub> reduction reaction (CO<jats:sub>2</jats:sub>RR) to multicarbon (C<jats:sub>2+</jats:sub>) products faces significant challenges rooted in the high energy barriers of C–C coupling, which can be addressed through dopant‐mediated stabilization of Cu<jats:sup>+</jats:sup> species on Cu catalysts. Here, we present an in‐situ chlorine (Cl) doping strategy achieving dynamic stabilization of Cu<jats:sup>0</jats:sup>/Cu<jats:sup>+</jats:sup> active sites, consequently resulting in an improved selectivity for C<jats:sub>2+</jats:sub> product with a partial current density of 280 mA cm<jats:sup>−2</jats:sup>. In‐situ x‐ray diffraction (XRD) and ex‐situ x‐ray photoelectron spectroscopy (XPS) analyses confirmed sustained Cu<jats:sup>+</jats:sup> species and Cl dopant retention throughout CO<jats:sub>2</jats:sub>RR operation and membrane electrode assembly (MEA) durability assessment (over 55 h). Theoretical study demonstrated that Cl‐dopant could extract electrons from Cu during CO<jats:sub>2</jats:sub>RR to dynamically produce Cu<jats:sup>0</jats:sup>/Cu<jats:sup>+</jats:sup> active sites to lower the free energy toward CO<jats:sub>2</jats:sub>RR and improve the adsorption of *CO and *CHO intermediates, which is key for the CC coupling. Our findings demonstrate that Cl‐dopant serves as an efficient electron extractor for generating Cu<jats:sup>+</jats:sup> species, thereby emphasizing the efficacy of the in‐situ doping strategy in creating a high density of stable interfacial Cu<jats:sup>0</jats:sup>/Cu<jats:sup>+</jats:sup> active sites.</jats:p>
Bridging Theory and Experiment: Machine Learning Potential‐Driven Insights into pH‐Dependent CO₂ Reduction on Sn‐Based Catalysts Peer-reviewed

Yuhang Wang, Zelin Wu, Yingfang Jiang, Di Zhang, Qiang Wang, Congwei Wang, Huihui Li, Xue Jia, Jun Fan, Hao Li

Advanced Functional Materials　2025/06/26

DOI： 10.1002/adfm.202506314 　

ISSN： 1616-301X 1616-3028

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<jats:title>Abstract</jats:title><jats:p>Sn‐based materials are among the most promising catalysts for CO<jats:sub>2</jats:sub> reduction reaction (CO<jats:sub>2</jats:sub>RR) to formic acid. However, the complex electrochemistry‐induced surface reconstruction under negative potentials has hindered the precise elucidation of the structure‐performance relationship. Herein, machine learning potential (MLP) is employed to accelerate molecular dynamics (MD) simulations, and pH‐field coupled microkinetic modelling is perfromed to unravel the pH dependence of CO<jats:sub>2</jats:sub>RR at the reversible hydrogen electrode (RHE) scale. Encouragingly, the developed MLP reveals that SnO<jats:sub>2</jats:sub> adopts a nanorod‐like morphology, accurately reproducing experimentally observed reconstruction phenomena. Additionally, SnS<jats:sub>2</jats:sub> prefers to form a rougher surface. Leveraging the precisely determined reconstructed surface, the exciting pH‐dependent behavior of Sn‐based catalysts is highlighted: the increase of pH will cause a left‐shift in the CO<jats:sub>2</jats:sub>RR volcano and ultimately enhance the catalyst's activity. Most importantly, the excellent agreement between the theoretical simulations and our subsequent experimental measurements validates the accuracy of the simulations in terms of turnover frequencies, providing a clear benchmarking analysis between experiments and the MLP‐MD‐assisted pH‐field coupled microkinetic modelling. This work not only offers a valuable MLP‐based approach for studying surface reconstructions, but also provides new guidance for the design of high‐performance complex catalysts for CO<jats:sub>2</jats:sub>RR.</jats:p>
Data-Driven Strategies for Designing Multicomponent Molten Catalysts to Accelerate the Industrialization of Methane Pyrolysis Peer-reviewed

Yuanzheng Chen, Xuxuan Huang, Yangdong He, Qian Liu, Junmei Du, Wei Yang, Wenhan Wang, Di Zhang, Xue Jia, hongyan wang, Yongliang Tang, Qingkai Yu, Seok Ki Kim, Hao Li

ACS Catalysis　2025/06/11

DOI： 10.1021/acscatal.5c02415 　

ISSN： 2155-5435
Phosphorus-Mediated Oxygen Vacancy Engineering in Cu₂O for Highly Selective CO₂ Electroreduction to Multicarbon Products Peer-reviewed

Xiaoqing Mao, Zhongyuan Guo, Saiwu Yang, Yongjun Shen, Li Wei, Congcong Li, Hongliang Jiang, Hao Li, Huihui Li, Chunzhong Li

ACS Nano　2025/06/04

DOI： 10.1021/acsnano.5c04602 　

ISSN： 1936-0851 1936-086X
Surface melting–driven hydrogen absorption for high-pressure polyhydride synthesis Peer-reviewed

Ryuhei Sato, Lewis J. Conway, Di Zhang, Chris Pickard, Kazuto Akagi, Kartik Sau, Hao Li, Shin-ichi Orimo

Proceedings of the National Academy of Sciences　2025/06/03

DOI： 10.1073/pnas.2413480122 　

ISSN： 0027-8424 1091-6490

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<jats:p> The synthesis of new polyhydrides with high superconducting <jats:italic toggle="yes">T</jats:italic> <jats:sub>c</jats:sub> is challenging owing to the high pressures and temperatures required. In this study, we used machine-learning potential molecular dynamics simulations to investigate the initial stage of polyhydride formation in calcium hydrides. Upon contact with high-pressure H <jats:sub>2</jats:sub> , the surface of CaH <jats:sub>2</jats:sub> melts, leading to CaH <jats:sub>4</jats:sub> formation. This surface melting proceeds via CaH <jats:sub>4</jats:sub> liquid phase as an intermediate state. High pressure reduces not only the hydrogenation (CaH <jats:sub>2</jats:sub> (s) + H <jats:sub>2</jats:sub> (l) ↔ CaH <jats:sub>4</jats:sub> (s)) enthalpy but also the enthalpy for liquid polyhydride formation (CaH <jats:sub>2</jats:sub> (s) + H <jats:sub>2</jats:sub> (l) ↔ CaH <jats:sub>4</jats:sub> (l)). Consequently, this surface melting process becomes more favorable than the fusion of the polyhydride bulk. Thus, high pressure not only shifts the equilibrium toward the polyhydride product but also lowers the activation energy, thereby promoting the hydrogenation reaction. From these thermodynamic insights, we propose structure-search criteria for polyhydride synthesis that are both computationally effective and experimentally relevant. These criteria are based on bulk properties, such as polyhydride (product) melting temperature and pressure-dependent hydrogenation enthalpy, readily determined through supplementary calculations during structure prediction workflows. </jats:p>
Modulating Ru–O bond covalency via Ga-doping for enhanced oxygen evolution reaction in acid Peer-reviewed

Zhongliang Liu, Heng Liu, Kai Zhou, Miaomiao Liu, Tianrui Xue, Yongjun Shen, Hao Li, Huihui Li, Chunzhong Li

Science China Chemistry　2025/05/28

DOI： 10.1007/s11426-025-2653-y 　

ISSN： 1674-7291 1869-1870
Sonicated Carbon Nanotube Catalysts for Efficient Point‐of‐use Water Treatment Peer-reviewed

Xin Yang, Justin Prabowo, Jiaxiang Chen, Fangxin She, Leo Lai, Fangzhou Liu, Zhechao Hua, Yangyang Wang, Jingyun Fang, Kunli Goh, Di Zhang, Hao Li, Li Wei, Yuan Chen

Advanced Materials　2025/05/21

DOI： 10.1002/adma.202504618 　

ISSN： 0935-9648 1521-4095

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<jats:title>Abstract</jats:title><jats:p>The rising demand for freshwater and increasing contamination of distributed water sources, such as stormwater and surface water, necessitate innovative point‐of‐use treatment technologies. Advanced oxidation processes (AOPs) using solid oxidants offer a promising approach for decentralized freshwater production but are often limited by nonselective radical reactions that degrade both pollutants and background water constituents. Here, sonicated carbon nanotubes (CNTs) that efficiently activate peroxymonosulfate are demonstrated, enabling selective contaminant degradation via dual nonradical pathways—singlet oxygen oxidation and direct electron transfer. Optimized sonication introduces catalytically active carbonyl (C═O) groups on CNT surfaces while preserving their graphitic structure, ensuring rapid electron transfer. This approach achieves 2,4‐dichlorophenol removal, a common industrial and municipal pollutant, within 5 min at a record removal rate of 4.80 µmol g<jats:sup>−1</jats:sup> s<jats:sup>−1</jats:sup>. Furthermore, scalable CNT catalyst synthesis and integration into flat membrane and hollow fiber filtration devices, ensuring long‐term stability and efficient pollutant removal in natural river water, are demonstrated. By advancing selective CNT catalysts for AOPs, this work offers a scalable, sustainable solution for point‐of‐use freshwater production in real‐world applications.</jats:p>
Closed-Loop Framework for Discovering Stable and Low-Cost Bifunctional Metal Oxide Catalysts for Efficient Electrocatalytic Water Splitting in Acid Peer-reviewed

Xue Jia, Zihan Zhou, Fangzhou Liu, Tianyi Wang, Yuhang WANG, Di Zhang, Heng Liu, Yong Wang, Songbo Ye, Koji Amezawa, Li Wei, Hao Li

Journal of the American Chemical Society　2025/05/19

DOI： 10.1021/jacs.5c04079 　

ISSN： 0002-7863 1520-5126
Magnetic-Field-Induced Spin Transition in Single-Atom Catalysts for Nitrate Electrolysis to Ammonia Peer-reviewed

Xingchao You, Zhongyuan Guo, Qiuling Jiang, Junkai Xia, Suwen Wang, Xiaohui Yang, Zechao Zhuang, Yongfu Li, Hai Xiang, Hao Li, Bing

Nano Letters　2025/05/13

DOI： 10.1021/acs.nanolett.5c01516 　

ISSN： 1530-6984 1530-6992
Data-driven discovery of single-atom catalysts for CO2 reduction considering the pH-dependency at the reversible hydrogen electrode scale Invited Peer-reviewed

Yue Chu, Yuhang WANG, Di Zhang, Xuedan Song, Chang Yu, Hao Li

The Journal of Chemical Physics　2025/05/07

DOI： 10.1063/5.0267969 　

ISSN： 0021-9606 1089-7690

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<jats:p>The electrochemical carbon dioxide reduction reaction (CO2RR) represents a promising approach to mitigating climate change and addressing energy challenges by converting CO2 into value-added chemicals. Among various CO2RR products, CO is attractive due to its economic viability and industrial relevance. By integrating large-scale data mining (with 939 experimental performance data), we reveal that the catalytic performance of d-block transition metal-based single-atom catalysts (SACs) for CO2RR is influenced not only by the coordination environment but also significantly by pH. However, the unified model that could accurately depict the pH-dependent CO2RR to CO activity of d-block SACs is urgently needed. Herein, we conducted pH-dependent microkinetic modeling based upon density functional theory calculations and pH-electric field coupled microkinetic modeling to analyze CO2RR performance of 101 SACs. Our data-driven screening identifies 12 high-performance SACs with promising CO selectivity across different pH conditions, primarily based on Fe, Cu, and Ni centers. We establish a scaling relation between key intermediates (*COOH and *CO) and analyze their adsorption behaviors under varying electrochemical conditions. Furthermore, our pH-dependent microkinetic modeling reveals the critical role of electric field effects in determining catalytic performance, aligning well with experimental turnover frequency values. Most importantly, our theoretical model accurately captures the pH-dependent performance of CO2RR-to-CO on d-block SACs, which is experimentally validated and serves as a general theoretical framework for the rational design of high-performance CO2RR catalysts. Based on this model, we identify a series of promising M–N–C catalysts, providing a universal design principle for optimizing CO2-to-CO conversion.</jats:p>
Challenges and Breakthroughs in Single-Atom Catalysts for Electrocatalytic Nitrate Reduction to Ammonia Invited Peer-reviewed

Yang Wang, Jin Li, Xiujing Xing, Yaokang Lv, Wei Xiong, Renliang Lyu, Hao Li

ACS Sustainable Chemistry & Engineering　2025/05/02

DOI： 10.1021/acssuschemeng.5c01249 　

ISSN： 2168-0485
Effective electrocatalytic xylose oxidation coupling hydrogen production on hierarchical microcolumn NiMoO4 array Peer-reviewed

Bin Liu, Huiming Wen, Bo Da, Xiaoying Liang, Ke Li, Zhenhao Xu, Xiaodie Zhang, Yutong Zhang, Yuchen Wang, Hao Li, Kai Yan

Applied Catalysis B: Environment and Energy　2025/05

DOI： 10.1016/j.apcatb.2025.125443 　

ISSN： 0926-3373
Effects of Different Alcohol Solvents on the Micromorphology of MnMoO₄ and Their Electrocatalytic Performance in Ammonia Synthesis Peer-reviewed

Cuilian Sun, Huhu Yin, Xiujing Xing, Yaokang Lv, Wei Xiong, Hao Li

Industrial & Engineering Chemistry Research　2025/04/20

DOI： 10.1021/acs.iecr.5c00474 　

ISSN： 0888-5885 1520-5045
Unraveling the Complexity of Divalent Hydride Electrolytes in Solid‐State Batteries via a Data‐Driven Framework with Large Language Model Peer-reviewed

Qian Wang, Fangling Yang, Yuhang Wang, Di Zhang, Ryuhei Sato, Linda Zhang, Eric Jianfeng Cheng, Yigang Yan, Yungui Chen, Kazuaki Kisu, Shin-ichi Orimo, Hao Li

Angewandte Chemie International Edition　2025/04/17

DOI： 10.1002/anie.202506573 　

ISSN： 1433-7851 1521-3773

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<jats:p>Solid‐state electrolytes (SSEs) are essential for next‐generation energy storage technologies. However, the exploration of divalent hydrides is hindered by complex ionic migration mechanisms and reliance on “trial‐and‐error” methodologies. Conventional approaches, which focus on individual materials and predefined pathways, remain inefficient. Herein, we present a data‐driven artificial intelligence framework that integrates a comprehensive SSE database with large language models and ab initio metadynamics (MetaD) simulations to accelerate the discovery of hydride SSEs. Our study reveals that hydrides incorporating neutral molecules have great potential, with MetaD revealing novel “two‐step” ion migration mechanisms. Predictive models developed using both experimental and computational data accurately forecast ionic migration activation energies for various types of hydride SSEs. In particular, some SSEs with carbon‐containing neutral molecules exhibit notably low activation energy, with barriers as low as 0.62 eV. This framework enables the rapid identification of optimized SSE candidates and establishes a transformative tool for advancing sustainable energy storage technologies.</jats:p>
Mesoporous Single-Crystalline Particles as Robust and Efficient Acidic Oxygen Evolution Catalysts Peer-reviewed

Yong Wang, Yunpu Qin, Sijia Liu, Yongzhi Zhao, Luan Liu, Di Zhang, Shangqing Zhao, Jianfang Liu, Jie Wang, Yadong Liu, Haoyang Wu, Baorui Jia, Xuanhui Qu, Hao Li, Mingli Qin

Journal of the American Chemical Society　2025/04/08

DOI： 10.1021/jacs.4c18390 　

ISSN： 0002-7863 1520-5126
Surface Charge Transfer Enhanced Cobalt‐Phthalocyanine Crystals for Efficient CO₂‐to‐CO Electroreduction with Large Current Density Exceeding 1000 mA cm⁻² Peer-reviewed

Tengyi Liu, Di Zhang, Yutaro Hirai, Koju Ito, Kosuke Ishibashi, Naoto Todoroki, Yasutaka Matsuo, Junya Yoshida, Shimpei Ono, Hao Li, Hiroshi Yabu

Advanced Science　2025/04/04

DOI： 10.1002/advs.202501459 　

ISSN： 2198-3844

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<jats:title>Abstract</jats:title><jats:p>Phthalocyanines (Pcs) have garnered significant attention as promising catalysts for electrochemical CO<jats:sub>2</jats:sub> reduction (ECR); however, traditional methods for preparing carbon‐supported Pcs are often complex and time‐consuming, limiting their industrial applicability. Herein, a rapid spray‐growth method is introduced that directly deposits CoPc crystals onto carbon paper (CP) in just 15 min. The resulting CoPc/CP electrode maintains > 90% CO selectivity across a broad ECR window (−0.57 to −1.32 V vs RHE), achieves a record‐breaking CO current density of −1034 mA cm<jats:sup>−2</jats:sup>, an ultrahigh mass activity of 5180 A g<jats:sup>−1</jats:sup>, and demonstrates excellent long‐term stability (145 h @ −150 mA cm<jats:sup>−2</jats:sup>), surpassing all reported Pc‐based catalysts. Comprehensive characterization attributes this high performance to its carbon‐supported‐crystalline structure and surface charge transfer (SCT). Density functional theory (DFT) calculations further reveal that even minimal SCT effectively optimizes the adsorption energies of key intermediates (<jats:sup>*</jats:sup>CO and <jats:sup>*</jats:sup>COOH), thereby significantly enhancing intrinsic activity. Moreover, this spray‐grown electrode offers unique structural advantages, such as strong substrate adhesion and internal layers that replenish active sites—features absent in traditional carbon‐supported electrodes. It is believed that this facile spray‐growth method holds broad potential and enables the application of additional Pc‐based materials for industrial‐scale ECR.</jats:p>
Surface Reconstruction Activates Non‐Noble Metal Cathode for Proton Exchange Membrane Water Electrolyzer Peer-reviewed

Rui Wu, Heng Liu, Jie Xu, Ming‐Rong Qu, You‐Yi Qin, Xu‐Sheng Zheng, Jun‐Fa Zhu, Hao Li, Xiao‐Zhi Su, Shu-Hong Yu

Advanced Energy Materials　2025/04/03

DOI： 10.1002/aenm.202405846 　

ISSN： 1614-6832 1614-6840

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<jats:title>Abstract</jats:title><jats:p>Hydrogen generation via a proton exchange membrane (PEM) electrolyzer manifests the vertex of fundamental and practical studies on technology transferring electricity into hydrogen fuels. However, the harsh working conditions, especially the strong reductive acidic electrolyte‐catalyst interface, make non‐noble metal‐based cathodes unsuitable for PEM electrolyzer. Here, a scale‐up application of F modified CoP (CoP|F) cathode is demonstrated from 0.2 cm<jats:sup>2</jats:sup> lab‐scale three‐electrode setup to a commercial 38 cm<jats:sup>2</jats:sup> PEM electrolyzer. The operando X‐ray absorption spectroscopy (XAS) and Raman results confirm that F modification can promote the breakage of Co─P bonds, reconstructed to amorphous metallic Co as true HER active sites. Density functional theory (DFT) calculations reveal that the presence of F in the CoP<jats:sub>1‐x</jats:sub> lattice would lead to a more facile formation of P‐vacancy under HER conditions, leading to more active zerovalent Co active sites for HER. This reconstructed surface shows high activity and tolerance in the reductive acidic electrolyte‐catalyst interface. When used as a cathode in a commercial PEM electrolyzer, its performance is comparable to the state‐of‐the‐art Pt/C catalyst, with a calculated hydrogen cost to be 2.17 $ kg<jats:sub>H2</jats:sub><jats:sup>−1</jats:sup>. This work suggests a surface‐reconstruction pathway to fabricate cost‐saving and durable non‐noble metal‐based cathodes for commercial PEM electrolyzers.</jats:p>
Advancing electrocatalyst discovery through the lens of data science: State of the art and perspectives☆ Invited Peer-reviewed

Xue Jia, Tianyi Wang, Di Zhang, Xuan Wang, Heng Liu, Liang Zhang, Hao Li

Journal of Catalysis　2025/04

DOI： 10.1016/j.jcat.2025.116162 　

ISSN： 0021-9517
Hydrogen Binding Energy Is Insufficient for Describing Hydrogen Evolution on Single‐Atom Catalysts Peer-reviewed

Songbo Ye, Fangzhou Liu, Fangxin She, Jiaxiang Chen, Di Zhang, Akichika Kumatani, Hitoshi Shiku, Li Wei, Hao Li

Angewandte Chemie International Edition　2025/03/20

DOI： 10.1002/anie.202425402 　

ISSN： 1433-7851 1521-3773

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<jats:p>The design principles for metal‐nitrogen‐carbon (M‐N‐C) single‐atom catalysts (SACs) in the hydrogen evolution reaction (HER) have been extensively studied. While hydrogen binding energy ([[EQUATION]]) has long been used as a HER descriptor during the past decades, its applicability to HER SACs has been met with significant controversy. Herein, we investigate the effects of HO*/O* poisoning and H* coverage on SACs with varied metal centers and coordination environments using pH‐dependent surface Pourbaix diagrams at the reversible hydrogen electrode (RHE) scale and microkinetic modeling. Our findings reveal that HO* poisoning, realistic H* adsorption strengths at active metal sites, and the potential HER activity at the coordinating N‐sites are crucial factors that should be considered for accurate descriptor development. Experimental validation using a series of M‐phthalocyanine/CNT catalysts confirms the theoretical predictions, with excellent agreement in exchange current densities and the role of N‐sites in Ni/Cu‐phthalocyanine/CNT catalysts. More importantly, the controversy surrounding HER SAC design principles is resolved through a novel 2D microkinetic volcano model that incorporates active sites, H* coverage, and HO* poisoning. This work provides answers to a long‐lasting debate on HER descriptors by establishing [[EQUATION]] and [[EQUATION]] as a combined HER descriptor for SACs, offering new guidelines for catalyst design.</jats:p>
Sulfur Bridge Geometry Boosts Selective Fe^IV═O Generation for Efficient Fenton‐Like Reactions Peer-reviewed

Xunheng Jiang, Zhongyuan Guo, Jiang Xu, Zhiyu Pan, Chen Miao, Yue Chen, Hao Li, Hiroshi Oji, Yitao Cui, Graeme Henkelman, Xinhua Xu, Lizhong Zhu, Daohui Lin

Advanced Science　2025/03/05

DOI： 10.1002/advs.202500313 　

ISSN： 2198-3844

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<jats:title>Abstract</jats:title><jats:p>High‐valent iron–oxo species (Fe<jats:sup>IV</jats:sup>═O) is a fascinating enzymatic agent with excellent anti‐interference abilities in various oxidation processes. However, selective and high‐yield production of Fe<jats:sup>IV</jats:sup>═O remains challenging. Herein, Fe diatomic pairs are rationally fabricated with an assisted S bridge to tune their neighbor distances and increase their loading to 11.8 wt.%. This geometry regulated the <jats:italic>d</jats:italic>‐band center of Fe atoms, favoring their bonding with the terminal and hydroxyl O sites of peroxymonosulfate (PMS) via heterolytic cleavage of O─O, improving the PMS utilization (70%), and selective generation of Fe<jats:sup>IV</jats:sup>═O (>90%) at a high yield (63% of PMS) offers competitive performance against state‐of‐the‐art catalysts. These continuous reactions in a fabricated device and technol‐economic assessment further verified the catalyst with impressive long‐term activity and scale‐up potential for sustainable water treatment. Altogether, this heteroatom‐bridge strategy of diatomic pairs constitutes a promising platform for selective and efficient synthesis of high‐valent metal–oxo species.</jats:p>
Computational Single-Atom Catalyst Database Empowers the Machine Learning Assisted Design of High-Performance Catalysts Peer-reviewed

Mingye Huang, Ruiyang Shi, Heng Liu, Wenjun Ding, Jiahang Fan, Binghui Zhou, Bo DA, Zhengyang Gao, Hao Li, Weijie Yang

The Journal of Physical Chemistry C　2025/03/03

DOI： 10.1021/acs.jpcc.5c00491 　

ISSN： 1932-7447 1932-7455
Gd‐Induced Oxygen Vacancy Creation Activates Lattice Oxygen Oxidation for Water Electrolysis Peer-reviewed

Yong Wang, Yadong Liu, Sijia Liu, Yunpu Qin, Jianfang Liu, Xue Jia, Qiuling Jiang, Xuan Wang, Yongzhi Zhao, Luan Liu, Hongru Liu, Hong Zhao, Yirui Jiang, Dong Liang, Haoyang Wu, Baorui Jia, Xuanhui Qu, Hao Li, Mingli Qin

Advanced Functional Materials　2025/02/26

DOI： 10.1002/adfm.202500118 　

ISSN： 1616-301X 1616-3028

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<jats:title>Abstract</jats:title><jats:p>As a key reaction in water electrolysis and fuel cells, the oxygen evolution reaction (OER) involves a sluggish four‐electron proton transfer process. Understanding the OER pathways and kinetics is critical for designing efficient electrocatalysts. In this study, through density functional theory (DFT) calculations, it is demonstrated that the incorporation of Gd into Fe‐doped NiO elevates the O 2<jats:italic>p</jats:italic> band center and generates more unoccupied oxygen states. Furthermore, Gd promotes the formation of oxygen vacancies, which, together, enhance the lattice oxygen oxidation mechanism (LOM) pathway for the OER. The adsorption‐free energy diagrams confirm that Gd doping significantly lowers the theoretical overpotentials at both the Fe and Ni sites in Fe‐doped NiO, thereby improving OER activity. Based on these findings, Gd and Fe co‐doped NiO ultrathin nanosheets are synthesized via spray combustion. As an OER catalyst, the material exhibited a low overpotential of 227 mV, which is 40 mV lower than that of Fe‐doped NiO, and demonstrated long‐term catalytic stability for over 150 h. In an anion exchange membrane water electrolysis system, Gd and Fe co‐doped NiO exhibited stable performance for more than 120 h at a current density of 20 mA cm<jats:sup>−2</jats:sup>.</jats:p>
Rational design of precatalysts and controlled evolution of catalyst-electrolyte interface for efficient hydrogen production Peer-reviewed

Anquan Zhu, Lulu Qiao, Kai Liu, Guoqiang Gan, Chuhao Luan, Dewu Lin, Yin Zhou, Shuyu Bu, Tian Zhang, Kunlun Liu, Tianyi Song, Heng Liu, Hao Li, Guo Hong, Wenjun ZHANG

Nature Communications　2025/02/22

DOI： 10.1038/s41467-025-57056-6 　

ISSN： 2041-1723
Why Do Weak-Binding M–N–C Single-Atom Catalysts Possess Anomalously High Oxygen Reduction Activity? Peer-reviewed

Di Zhang, Fangxin She, Jiaxiang Chen, Li Wei, Hao Li

Journal of the American Chemical Society　2025/02/09

DOI： 10.1021/jacs.4c16733 　

ISSN： 0002-7863 1520-5126
Electrochemical CO₂ Reduction on SnO: Insights into C₁ Product Dynamic Distribution and Reaction Mechanisms Peer-reviewed

Zhongyuan Guo, Tianyi Wang, Heng Liu, Xue Jia, Di Zhang, Li Wei, Jiang Xu, Hao Li

ACS Catalysis　2025/02/06

DOI： 10.1021/acscatal.4c07987 　

ISSN： 2155-5435
Data‐Driven Accelerated Discovery Coupled with Precise Synthesis of Single‐Atom Catalysts for Robust and Efficient Water Purification Peer-reviewed

Keng-Qiang Zhong, Fu-Yun Yu, Di Zhang, Zheng-Hao Li, Dong-Hua Xie, Ting-Ting Li, Yun Zhang, Li Yuan, Hao Li, Zhen-Yu Wu, Guo-Ping Sheng

Angewandte Chemie International Edition　2025/01/31

DOI： 10.1002/anie.202500004 　

ISSN： 1433-7851 1521-3773

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<jats:p>The development of advanced catalysts frequently employs trial‐and‐error methods and is lack of highly controlled synthesis, resulting in unsatisfactory development efficiency and performance. Here we propose a data‐driven prediction coupled with precise synthesis strategy to accelerate the development of single‐atom catalysts (SACs) for efficient water purification. The data‐driven approach enables the rapid screening and prediction of high‐performance SACs from 43 metals‐N4 structures comprising transition and main group metal elements, followed by validation and structural modulation for improved performance through a highly controllable hard‐template method. Impressively, a well‐designed Fe‐SAC with a high loading of Fe‐pyridine‐N4 sites (~3.83 wt%) and highly mesoporous structure, exhibits ultra‐high decontamination performance, representing the best Fenton‐like activities for sulfonamide antibiotics to date. Furthermore, the optimized Fe‐SAC shows excellent robust environmental resistance and cyclic stability with almost 100% degradation efficiency of sulfonamide antibiotics for 100‐h continuous operation. Theoretical calculations reveal that Fe‐pyridine‐N4 sites can reduce the energy barrier of intermediate O* formation, the rate‐determining step, resulting in highly selective generation of singlet oxygen. The integration of data‐driven method with precise synthesis strategy provides a novel paradigm for the rapid development of high‐performance catalysts for environmental field as well as other important fields including sustainable energy and catalysis.</jats:p>
W‐mediated electron accumulation in Ru‐O‐W motifs enables ultra‐stable oxygen evolution reaction in acid Peer-reviewed

Chunzhong Li, Kai Zhou, Heng Liu, Zhongliang Liu, Xiaoning Li, Nana Wang, Mingyue Wang, Tianrui Xue, Yongjun Shen, Hao Li, Huihui Li

Angewandte Chemie International Edition　2025/01/22

DOI： 10.1002/anie.202422707 　

ISSN： 1433-7851 1521-3773

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<jats:p>The development of efficient and durable oxygen evolution reaction (OER) catalysts is crucial for advancing proton exchange membrane water electrolysis (PEMWE) technology, especially in the pursuit of non‐iridium alternatives. Herein, we report a Zn, W co‐doping Ru3Zn0.85W0.15Ox (RZW) ternary oxide catalyst that exhibits a low overpotential of 200 mV and remarkable stability for over 4000 hours at 10 mA cm‐2 in 0.1 M HClO4. The incorporation of highly electronegative W facilitates the efficient capture of electrons released from the sacrificial Zn species during OER, and subsequently mediated to Ru sites. The observed enhancement in electron density within the stable Ru‐O‐W motifs substantially improve the anti‐overoxidation properties of the Ru active sites. Our findings highlight the importance of strategic metal doping in modulating the electronic structure of OER catalysts during operation, thereby facilitating the development of practical and long‐lasting water electrolysis technologies.</jats:p>
Understanding Mg-ion deposition behavior on MgBi alloy in solid-state form Peer-reviewed

Wang Qian, Hao Li, Ting Xu, Yungui Chen, Yigang Yan

Energy Materials　2025/01/13

DOI： 10.20517/energymater.2024.102 　

ISSN： 2770-5900

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<jats:p>Mg alloys have frequently been studied as anodes for Mg-ion batteries due to their high specific capacity and low electrochemical potential. In the present study, we investigated the interfacial stability of MgBi alloy anodes with solid-state electrolytes. The bubble-like solid electrolyte interface (SEI) was observed between the MgBi alloy anode and Mg(BH4)2·1.9NH3 solid-state electrolyte, leading to the unstable Mg stripping/plating on the MgBi alloy. Theoretical simulations suggest that the bubble-like SEI originates from the different Mg-ion dynamics on the eutectic region (e.g. , Mg + Mg3Bi2 phases) and the Mg matrix. The addition of MgBr2·2NH3 nanoparticles in Mg(BH4)2·1.9NH3 suppresses the formation of a bubble-like SEI through the etching effect of Br- ions. Consequently, interfacial resistance is lowered and the interfacial stability is drastically enhanced, e.g., Mg stripping/plating for over 1,200 cycles at 0.1 mA cm-2 with a low overpotential around 0.05 V.</jats:p>
Exceptionally Low-Coordinated Bismuth–Oxygen Vacancy Defect Clusters for Generating Black In₂O₃ Photocatalysts with Superb CO₂ Reduction Performance Peer-reviewed

Farzin Nekouei, Christopher Pollock, Tianyi Wang, Zhong Zheng, Yanzhao Zhang, Zelio Fusco, Huanyu Jin, Thrinathreddy Ramireddy, Ary Anggara Wibowo, Teng Lu, shahram nekouei, Farzaneh Keshtpour, Julien Langley, Elwy H. Abdelkader, Nicholas Cox, Zongyou Yin, Hieu Nguyen, Alexey Glushenkov, Siva Krishna Karuturi, Zongwen Liu, Li Wei, Hao Li, Prof Yun Liu

ACS Catalysis　2025/01/09

DOI： 10.1021/acscatal.4c03491 　

ISSN： 2155-5435
Well‐Defined PtCo@Pt Core‐Shell Nanodendrite Electrocatalyst for Highly Durable Oxygen Reduction Reaction Peer-reviewed

Shixin Yin, Yiting Song, Heng Liu, Jialin Cui, Zhongliang Liu, Yu Li, Tianrui Xue, Weizheng Tang, Di Zhang, Hao Li, Huihui Li, Chunzhong Li

Small　2025/01/09

DOI： 10.1002/smll.202410080 　

ISSN： 1613-6810 1613-6829

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<jats:title>Abstract</jats:title><jats:p>The rational design of efficient electrocatalysts with controllable structure and composition is crucial for enhancing the lifetime and cost‐effectiveness of oxygen reduction reaction (ORR). PtCo nanocrystals have gained attention due to their exceptional activity, yet suffer from stability issues in acidic media. Herein, an active and highly stable electrocatalyst is developed, namely 3D Pt<jats:sub>7</jats:sub>Co<jats:sub>3</jats:sub>@Pt core‐shell nanodendrites (NDs), which are formed through the self‐assembly of small Pt nanoparticles (≈6 nm). This unique structure significantly improves the ORR with an enhanced mass activity (MA) of 0.54 A mg<jats:sub>Pt</jats:sub><jats:sup>−1</jats:sup>, surpassing that of the commercial Pt/C (com‐Pt/C) catalyst by three fold (0.17 A mg<jats:sub>Pt</jats:sub><jats:sup>−1</jats:sup>). The well‐organized dendritic morphology, along with the Pt‐rich shell, contributes significantly to the observed high catalytic activity and superior stability for acidic ORR, which exhibit a loss of 2.1% in MA and, impressively, an increase of 12.0% in specific activity (SA) after an accelerated durability test (ADT) of 40,000 potential‐scanning cycles. This work offers insights for improving the design of highly stable Pt‐based electrocatalysts for acidic ORR.</jats:p>
Dynamic Evolution of Self-Renewal Fe-N-C Catalysts for Acidic Oxygen Reduction Reaction Peer-reviewed

Fangzhou Liu, Leo Lai, Zhongyuan Guo, Fangxin She, Justin Prabowo, Hao Li, Li Wei, Yuan Chen

EES Catalysis　2025

DOI： 10.1039/d5ey00092k 　

ISSN： 2753-801X

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<jats:p>Heterogeneous molecular Fe–N–C catalysts hold promise for oxygen reduction reactions (ORR), but their stability in acidic media remains a bottleneck. Here, we report the synthesis of a self-renewal Fe–N–C catalyst...</jats:p>
Furfural Electrovalorisation to Hydrofuroin with Near Unity Faradaic Efficiency on a Single Atom Zinc Catalyst Peer-reviewed

Jiaxiang Chen, Songbo Ye, Xin Yang, Fangzhou Liu, Fangxin She, Zixun Yu, Zhi Zheng, Min Hong, Qiang Wang, Yuan Chen, Hao Li, Li Wei

EES Catalysis　2025

DOI： 10.1039/d5ey00113g 　

ISSN： 2753-801X

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<jats:p>Electrochemical valorisation of biomass to value-added chemical feedstocks holds great potential to reduce the reliance on fossil fuels and accelerate the realisation of a sustainable future. In this work, we...</jats:p>
A pH-dependent microkinetic modeling guided synthesis of porous dual-atom catalysts for efficient oxygen reduction in Zn–air batteries Peer-reviewed

Tingting Li, Di Zhang, Yun Zhang, Danli Yang, Runxin Li, Fuyun Yu, Kengqiang Zhong, Xiaozhi Su, Tianwei Song, Long Jiao, Hai-Long Jiang, Guo-Ping Sheng, Jie Xu, Hao Li, Zhen-Yu Wu

Energy & Environmental Science　2025

DOI： 10.1039/d5ee00215j 　

ISSN： 1754-5692 1754-5706

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<jats:p>Guided by the pH-field microkinetic model, we developed an porous Fe<jats:sub>1</jats:sub>Co<jats:sub>1</jats:sub>–N–C ORR catalyst, which exhibited excellent performance in zinc–air batteries and provided insights for advanced catalysts.</jats:p>
Realistic ﬁnite temperature simulations for magnetic and transport properties of ferromagnet Peer-reviewed

Hung Ba Tran, Hao Li

Journal of Materials Chemistry C　2025

DOI： 10.1039/d5tc01141h 　

ISSN： 2050-7526 2050-7534

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<jats:p>Spontaneous magnetization cannot be accurately estimated using the ordinary classical Heisenberg model because the quantization effects are neglected, especially in low-temperature regions where experimental observations follow Bloch’s 3/2 power law...</jats:p>
Ultrahigh specific surface area mesoporous perovskite oxide nanosheets with rare-earth-enhanced lattice oxygen participation for superior water oxidation Peer-reviewed

Biao Wang, Xiangrui Wu, Suyue Jia, Jiayi Tang, Hao Wu, Xuan Wang, Shengyong Gao, Hao Li, Haijiao Lu, Gengtao Fu, Xiangkang Meng, Shaochun Tang

Journal of Materials Science & Technology　2025/01

DOI： 10.1016/j.jmst.2024.11.069 　

ISSN： 1005-0302
Asymmetric Rh-O-Co bridge sites enable superior bifunctional catalysis for hydrazine-assisted hydrogen production Peer-reviewed

Jinrui Hu, Xuan Wang, Yi Zhou, Meihan Liu, Caikang Wang, Meng Li, Heng Liu, Hao Li, Yawen Tang, Gengtao Fu

Chemical Science　2025

DOI： 10.1039/d4sc07442d 　

ISSN： 2041-6520 2041-6539

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<jats:p>Hydrazine-assisted water splitting is a promising strategy for energy-efficient hydrogen production, yet challenges remain in developing effective catalysts that can concurrently catalyze both hydrogen evolution reaction (HER) and hydrazine oxidation...</jats:p>
Synergistic Effects of Ruthenium and Zinc Active Sites Fine Tune the Electronic Structures of Augmented Electrocatalysis Peer-reviewed

Tingyu Lu, Jing Li, Jingwen Ying, Ningkang Peng, Linda Zhang, Yizhou Zhang, Di Zhang, Songbo Ye, Lin Xu, Dongmei Sun, Hao Li, Yanhui Gu, Yawen Tang

Advanced Functional Materials　2024/12/23

DOI： 10.1002/adfm.202422594 　

ISSN： 1616-301X 1616-3028

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<jats:title>Abstract</jats:title><jats:p>As the demand for cleaner energy becomes a paramount objective of sustainable development, the advancement of cutting‐edge engineered materials for a wide range of applications becomes increasingly vital. Tailoring catalyst properties through precise design and electronic state tuning is essential for adapting these materials to large‐scale energy applications. Given this, an effective electronic fine‐tuning (EFT) strategy is presented to optimize the electronic structures of single‐atom Zn site and Ru species, synergistically enhancing the both electrocatalytic oxygen reduction reaction (ORR) and hydrogen evolution reaction (HER). Benefiting from the interaction between Ru species anchored on hierarchically layered nanosheets and isolated Zn atoms (Ru@Zn‐SAs/N‐C), the catalyst exhibits superior ORR and HER activities compared to the benchmark Pt/C catalyst. X‐ray absorption spectroscopy and density functional theory (DFT) calculations confirm a novel EFT effect between a single Zn site and Ru species, that enables the Ru@Zn‐SAs/N‐C approaches the optimal scaling relation between <jats:sup>*</jats:sup>OOH and <jats:sup>*</jats:sup>OH, breaking the universal ORR scaling limitation. Additionally, the optimal G<jats:sub>H*</jats:sub> value positions Ru@Zn‐SAs/N‐C near the apex of the theoretical HER volcano model. This work provides an innovative avenue for regulating the electronic localization of catalytic active centers by virtue of carbon substrate and offers valuable insights for designing high‐efficiency electrocatalysts.</jats:p>
MOF derived cobalt ferrite cubic rod‐like materials for highly efficient electrochemical simultaneous detection of multiple heavy metal ions Peer-reviewed

Jieli Guo, Mengli Ye, Xiujing Xing, Yaokang Lv, Wei Xiong, Hao Li

Chemistry – A European Journal　2024/12/23

DOI： 10.1002/chem.202404298 　

ISSN： 0947-6539 1521-3765

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<jats:p>A series of CoFe2O4 materials derived from metal‐organic framework were successfully constructed by the solvent‐thermal method. The morphology of a typical sample CoFe2O4‐1 was mostly in the form of a cubic rod‐like structure with a size distribution of 3.2 ± 0.2 μm, while a small amount of the structure presented hexagonal shape with uniform size dispersion. The XPS characterization results confirmed that the CoFe2O4‐1 material contained Co3+ (Co2+/Co3+ = 0.98), and the redox reaction between Co2+ and Fe3+ produced more Fe2+ (Fe2+/Fe3+ = 1.63), leading to the production of more OV on the surface of the CoFe2O4‐1 material (OV% = 0.34), thereby facilitating the efficient adsorption of the efficient adsorption of heavy metal ions (HMIs). CoFe2O4‐1/GCE as a typical electrode presented excellent performance for the detection of multiple HMIs. The results should be attributed to the good electrical conductivity and large electrochemically active surface area of CoFe2O4‐1/GCE, accelerating the transport of ions and charges in the system. Interestingly, there are interaction mechanisms between the HMIs when performing simultaneous detection, suggesting the detection of target ions can be facilitated by adding additional ions. This study provides new research insights for the development of highly sensitive electrochemical sensors for real‐time environmental monitoring.</jats:p>
Carbon catalysts derived from ZIF-8: Joule heating vs. furnace heating Peer-reviewed

Leo Lai, Songbo Ye, Fangzhou Liu, Fangxin She, Justin Prabowo, Jiaxiang Chen, Yeyu Deng, Hao Li, Li Wei, Yuan Chen

Carbon　2024/12

DOI： 10.1016/j.carbon.2024.119982 　

ISSN： 0008-6223
Rational Design of Cost-Effective Metal-Doped ZrO2 for Oxygen Evolution Reaction Invited Peer-reviewed

Yuefeng Zhang, Tianyi Wang, Liang Mei, Ruijie Yang, Weiwei Guo, Hao Li, Zhiyuan Zeng

Nano-Micro Letters　2024/12

DOI： 10.1007/s40820-024-01403-7 　

ISSN： 2311-6706 2150-5551

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<jats:title>Abstract</jats:title><jats:p>The design of cost-effective electrocatalysts is an open challenging for oxygen evolution reaction (OER) due to the “stable-or-active” dilemma. Zirconium dioxide (ZrO<jats:sub>2</jats:sub>), a versatile and low-cost material that can be stable under OER operating conditions, exhibits inherently poor OER activity from experimental observations. Herein, we doped a series of metal elements to regulate the ZrO<jats:sub>2</jats:sub> catalytic activity in OER via spin-polarized density functional theory calculations with van der Waals interactions. Microkinetic modeling as a function of the OER activity descriptor (<jats:italic>G</jats:italic><jats:sub>O*</jats:sub>-<jats:italic>G</jats:italic><jats:sub>HO*</jats:sub>) displays that 16 metal dopants enable to enhance OER activities over a thermodynamically stable ZrO<jats:sub>2</jats:sub> surface, among which Fe and Rh (in the form of single-atom dopant) reach the volcano peak (i.e. the optimal activity of OER under the potential of interest), indicating excellent OER performance. Free energy diagram calculations, density of states, and ab initio molecular dynamics simulations further showed that Fe and Rh are the effective dopants for ZrO<jats:sub>2</jats:sub>, leading to low OER overpotential, high conductivity, and good stability. Considering cost-effectiveness, single-atom Fe doped ZrO<jats:sub>2</jats:sub> emerged as the most promising catalyst for OER. This finding offers a valuable perspective and reference for experimental researchers to design cost-effective catalysts for the industrial-scale OER production.</jats:p>
Divergent Activity Shifts of Tin‐Based Catalysts for Electrochemical CO2 Reduction: pH‐Dependent Behavior of Single‐Atom versus Polyatomic Structures Peer-reviewed

Yuhang Wang, Di Zhang, Bin Sun, Xue Jia, Linda Zhang, Hefeng Cheng, Jun Fan, Hao Li

Angewandte Chemie　2024/11/28
Publisher: Wiley
DOI： 10.1002/ange.202418228 　

ISSN： 0044-8249

eISSN： 1521-3757

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Tin (Sn)‐based catalysts have been widely studied for electrochemical CO2 reduction reaction (CO2RR) to produce formic acid, but the intricate influence of the structural sensitivity in single‐atom Sn (e.g., Sn‐N‐C) and polyatomic Sn (e.g., SnOx and SnSx; x=1,2) on their pH‐dependent performance remains enigmatic. Herein, we integrate large‐scale data mining (with >2,300 CO2RR catalysts from available experimental literature during the past decade), ab initio computations, machine learning force field accelerated molecular dynamic simulations, and pH‐field coupled microkinetic modelling to unravel their pH dependence. We reveal a fascinating contrast: the electric field response of the binding strength of *OCHO on Sn‐N4‐C and polyatomic Sn exhibits opposite behaviors due to their differing dipole moment changes upon *OCHO formation. Such response leads to an intriguing opposite pH‐dependent volcano evolution for Sn‐N4‐C and polyatomic Sn. Subsequent experimental validations of turnover frequency and current density under both neutral and alkaline conditions well aligned with our theoretical predictions. Most importantly, our analysis suggests the necessity of distinct optimization strategies for *OCHO binding energy on different types of Sn‐based catalysts.
Divergent Activity Shifts of Tin‐Based Catalysts for Electrochemical CO2 Reduction: pH‐Dependent Behavior of Single‐Atom versus Polyatomic Structures Peer-reviewed

Yuhang Wang, Di Zhang, Bin Sun, Xue Jia, Linda Zhang, Hefeng Cheng, Jun Fan, Hao Li

Angewandte Chemie International Edition　2024/11/28

DOI： 10.1002/anie.202418228 　

ISSN： 1433-7851 1521-3773

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<jats:p>Tin (Sn)‐based catalysts have been widely studied for electrochemical CO2 reduction reaction (CO2RR) to produce formic acid, but the intricate influence of the structural sensitivity in single‐atom Sn (e.g., Sn‐N‐C) and polyatomic Sn (e.g., SnOx and SnSx; x=1,2) on their pH‐dependent performance remains enigmatic. Herein, we integrate large‐scale data mining (with >2,300 CO2RR catalysts from available experimental literature during the past decade), ab initio computations, machine learning force field accelerated molecular dynamic simulations, and pH‐field coupled microkinetic modelling to unravel their pH dependence. We reveal a fascinating contrast: the electric field response of the binding strength of *OCHO on Sn‐N4‐C and polyatomic Sn exhibits opposite behaviors due to their differing dipole moment changes upon *OCHO formation. Such response leads to an intriguing opposite pH‐dependent volcano evolution for Sn‐N4‐C and polyatomic Sn. Subsequent experimental validations of turnover frequency and current density under both neutral and alkaline conditions well aligned with our theoretical predictions. Most importantly, our analysis suggests the necessity of distinct optimization strategies for *OCHO binding energy on different types of Sn‐based catalysts.</jats:p>
Revisiting the exposed surface characteristics on the stability and photoelectric properties of MAPbI3 Peer-reviewed

Bingdong Zhang, Ruiyang Shi, Hongke Ma, Kai Ma, Zhengyang Gao, Hao Li

ChemPhysChem　2024/11/05

DOI： 10.1002/cphc.202400897 　

ISSN： 1439-4235 1439-7641

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<jats:p>In this work, the stability and photoelectric properties of the MAI‐terminated and PbI2‐terminated of MAPbI3 (001) were thoroughly investigated using density functional theory calculation. To study the stability of exposed surface, adsorption energy of water molecules, ab initio molecular dynamics (AIMD), mean square displacement (MSD) and X‐ray diffraction (XRD) were calculated. MSD of PbI2‐terminated surface is greater by two orders of magnitude compared to MAI‐terminated surface. For the photoelectric properties of MAPbI3, the bandgap, absorption coefficients, joint density of states (JDOS) and dielectric constants were investigated. The inhibitory effect of water on the photoelectric performance for PbI2‐terminated surface is more significant than that of MAI‐terminated surface. Although the photoelectric properties of water molecules adsorption on MAI‐terminated surface is basically unchanged, the diffusion of water molecules reduces the photoelectric properties of MAPbI3. Overall, the stability and photoelectric properties of MAI‐terminated surface are superior to PbI2‐terminated surface. Therefore, we advocate paying attention to the exposed surface of MAPbI3 during the thin film production process and adjusting synthesis parameters to prepare MAI‐terminated surface dominated thin film, which should substantially improve the performance of MAPbI3 in the application.</jats:p>
Efficient electrocatalytic oxygen evolution enabled by porous Eu-Ni(PO3)2 nanosheet arrays Peer-reviewed

Pu Wang, Xiangrui Wu, Meng Li, Xuan Wang, Huiyu Wang, Qiuzi Huang, Hao Li, Yawen Tang, Gengtao Fu

Journal of Rare Earths　2024/11

DOI： 10.1016/j.jre.2024.11.001 　

ISSN： 1002-0721
Carbon-anchoring synthesis of Pt1Ni1@Pt/C core-shell catalysts for stable oxygen reduction reaction Peer-reviewed

Jialin Cui, Di Zhang, Zhongliang Liu, Congcong Li, Tingting Zhang, Shixin Yin, Yiting Song, Hao Li, Huihui Li, Chunzhong Li

Nature Communications　2024/11/01

DOI： 10.1038/s41467-024-53808-y 　

ISSN： 2041-1723

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<jats:title>Abstract</jats:title><jats:p>Proton-exchange-membrane fuel cells demand highly efficient catalysts for the oxygen reduction reaction, and core-shell structures are known for maximizing precious metal utilization. Here, we reported a controllable “carbon defect anchoring” strategy to prepare Pt<jats:sub>1</jats:sub>Ni<jats:sub>1</jats:sub>@Pt/C core-shell nanoparticles with an average size of ~2.6 nm on an in-situ transformed defective carbon support. The strong Pt–C interaction effectively inhibits nanoparticle migration or aggregation, even after undergoing stability tests over 70,000 potential cycles, resulting in only 1.6% degradation. The stable Pt<jats:sub>1</jats:sub>Ni<jats:sub>1</jats:sub>@Pt/C catalysts have high oxygen reduction reaction mass activity and specific activity that reach 1.424 ± 0.019 A/mg<jats:sub>Pt</jats:sub> and 1.554 ± 0.027 mA/cm<jats:sub>Pt</jats:sub><jats:sup>2</jats:sup> at 0.9 V, respectively, attributed to the optimal compressive strain. The experimental results are generally consistent with the theoretical predictions made by our comprehensive microkinetic model which incorporates essential kinetics and thermodynamics of oxygen reduction reaction. The consistent results obtained in our study provide compelling evidence for the high accuracy and reliability of our model. This work highlights the synergy between theory-guided catalyst design and appropriate synthetic methodologies to translate the theory into practice, offering valuable insights for future catalyst development.</jats:p>
Importing Atomic Rare‐Earth Sites to Activate Lattice Oxygen of Spinel Oxides for Electrocatalytic Oxygen Evolution Peer-reviewed

Xuan Wang, Jinrui Hu, Tingyu Lu, Huiyu Wang, Dongmei Sun, Yawen Tang, Hao Li, Gengtao Fu

Angewandte Chemie International Edition　2024/10/09

DOI： 10.1002/anie.202415306 　

ISSN： 1433-7851 1521-3773

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<jats:p>Spinel oxides have emerged as highly active catalysts for the oxygen evolution reaction (OER). However, due to covalency competition, the OER process on spinel oxides often follows an arduous adsorbate evolution mechanism (AEM) pathway. Herein, we propose a novel rare‐earth sites substitution strategy to tune the lattice oxygen redox of spinel oxides and bypass the AEM scaling relationship limitation. Taking NiCo2O4 as a model, the incorporation of Ce into the octahedral site induces the formation of Ce‐O‐M (M: Ni, Co) bridge, which triggers charge redistribution in NiCo2O4. The developed Ce‐NiCo2O4 exhibits remarkable OER activity with a low overpotential, satisfactory electrochemical stability, and good practicability in anion‐exchange membrane water electrolyzer. Theoretical analyses reveal that OER on Ce‐NiCo2O4 surface follows a more favorable lattice oxygen mechanism (LOM) pathway and non‐concerted proton‐electron transfers compared to pure NiCo2O4, as further verified by pH‐dependent behavior and in situ Raman analysis. 18O‐labeled electrochemical mass spectrometry directly demonstrates that oxygen originates from the lattice oxygen of Ce‐NiCo2O4 during OER. It is discovered that electron delocalization of Ce 4f states triggers charge redistribution in NiCo2O4 through the Ce‐O‐M bridge, favoring antibonding state occupation of Ni‐O bonding in [Ce‐O‐Ni] site, thereby activating lattice oxygen redox of NiCo2O4 in OER.</jats:p>
The Performance of Ethylene Partial Oxidation on Group IB Metal Stepped Surfaces Peer-reviewed

Hong Huang, Zhongyuan Guo, Li Wei, Wei Xiong, Hao Li

ChemCatChem　2024/10/08

DOI： 10.1002/cctc.202401097 　

ISSN： 1867-3880 1867-3899

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<jats:p>Group IB metal catalysts, particularly Ag, Au, and Cu, exhibit particular selectivity for ethylene oxide (EO) formation, while Ag demonstrating the highest performance so far. Previous studies have explored the EO formation mechanism on (100) and (111) surfaces of group IB metals, but the reaction mechanism on the (211) facet (analogous to the edge sites of a catalyst particle) remains poorly understood. Herein, we fill in the knowledge gap by analyzing ethylene partial oxidation to EO on the (211) surfaces of Ag, Au, and Cu through density functional theory (DFT) calculations, scaling relationship analysis, and microkinetic modeling. Our study demonstrates that the (211) surface decreases the energy barrier for the dissociation of oxygen molecules into oxygen atoms, while unfavorable for the production of EO. Therefore, we should preserve an appropriate concentration of (211) surface on the nanoparticles when designing catalysts for the ethylene epoxidation reaction.</jats:p>
Unraveling the Potential of Solid-State Hydrogen Storage Materials: Insights from First Principle Calculations Peer-reviewed

Yaohui Xu, Yang Zhou, Chaoqun Li, Shuai Dong, Hao Liu, Weijie Yang, Yuting Li, Han Jiang, Zhao Ding, Hao Li, Leon L. Shaw

Fuel　2024/10

DOI： 10.1016/j.fuel.2024.132340 　

ISSN： 0016-2361
Spin Manipulation of Heterogeneous Molecular Electrocatalysts by an Integrated Magnetic Field for Efficient Oxygen Redox Reactions Peer-reviewed

Zixun Yu, Di Zhang, Yangyang Wang, Fangzhou Liu, Fangxin She, Jiaxiang Chen, Yuefeng Zhang, Ruijie Wang, zhiyuan zeng, Li Song, Yuan Chen, Hao Li, Li Wei

Advanced Materials　2024/09/17

DOI： 10.1002/adma.202408461 　

ISSN： 0935-9648 1521-4095

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<jats:title>Abstract</jats:title><jats:p>Understanding the spin‐dependent activity of nitrogen‐coordinated single metal atom (M‐N‐C) electrocatalysts for oxygen reduction and evolution reactions (ORR and OER) remains challenging due to the lack of structure‐defined catalysts and effective spin manipulation tools. Herein, both challenges using a magnetic field integrated heterogeneous molecular electrocatalyst prepared by anchoring cobalt phthalocyanine (CoPc) deposited carbon black on polymer‐protected magnet nanoparticles, are addressed. The built‐in magnetic field can shift the Co center from low‐ to high‐spin (HS) state without atomic structure modification, affording one‐order higher turnover frequency, a 50% increased H<jats:sub>2</jats:sub>O<jats:sub>2</jats:sub> selectivity for ORR, and a ≈4000% magnetocurrent enhancement for OER. This catalyst can significantly minimize magnet usage, enabling safe and continuous production of a pure H<jats:sub>2</jats:sub>O<jats:sub>2</jats:sub> solution for 100 h from a 100 cm<jats:sup>2</jats:sup> electrolyzer. The new strategy demonstrated here also applies to other metal phthalocyanine‐based catalysts, offering a universal platform for studying spin‐related electrochemical processes.</jats:p>
Er-Doping Enhances the Oxygen Evolution Performance of Cobalt Oxide in Acidic Medium Peer-reviewed

Sanjiang Pan, Hang Li, Tianyi Wang, Yang Fu, Shenao Wang, Zishuo Xie, Li Wei, Hao Li, Nan Li

ACS Catalysis　2024/09/05

DOI： 10.1021/acscatal.4c03088 　

ISSN： 2155-5435
Identifying Highly Active and Selective Cobalt X‐Ides for Electrocatalytic Hydrogenation of Quinoline Peer-reviewed

Han Du, Tianyi Wang, Meng Li, Zitong Yin, Ransheng Lv, Muzhe Zhang, Xiangrui Wu, Yawen Tang, Hao Li, Gengtao Fu

Advanced Materials　2024/09/02

DOI： 10.1002/adma.202411090 　

ISSN： 0935-9648 1521-4095

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<jats:title>Abstract</jats:title><jats:p>Earth‐abundant Co X‐ides are emerging as promising catalysts for the electrocatalytic hydrogenation of quinoline (ECHQ), yet challenging due to the limited fundamental understanding of ECHQ mechanism on Co X‐ides. This work identifies the catalytic performance differences of Co X‐ides in ECHQ and provides significant insights into the catalytic mechanism of ECHQ. Among selected Co X‐ides, the Co<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> presents the best ECHQ performance with a high conversion of 98.2% and 100% selectivity at ambient conditions. The Co<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> sites present a higher proportion of 2‐coordinated hydrogen‐bonded water at the interface than other Co X‐ides at a low negative potential, which enhances the kinetics of subsequent water dissociation to produce H*. An ideal 1,4/2,3‐H* addition pathway on Co<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> surface with a spontaneous desorption of 1,2,3,4‐tetrahydroquinoline is demonstrated through operando tracing and theoretical calculations. In comparison, the Co<jats:sub>9</jats:sub>S<jats:sub>8</jats:sub> sites display the lowest ECHQ performance due to the high thermodynamic barrier in the H* formation step, which suppresses subsequent hydrogenation; while the ECHQ on Co(OH)F and CoP sites undergo the 1,2,3,4‐ and 4,3/1,2‐H* addition pathway respectively with the high desorption barriers and thus low conversion of quinoline. Moreover, the Co<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> presents a wide substrate scope and allows excellent conversion of other quinoline derivatives and <jats:italic>N</jats:italic>‐heterocyclic substrates.</jats:p>
Development of MOF-derived Co3O4 microspheres composed of fiber stacks for simultaneous electrochemical detection of Pb2+ and Cu2+ Peer-reviewed

Jieli Guo, Jin Li, Xiujing Xing, Wei Xiong, Hao Li

Microchimica Acta　2024/09

DOI： 10.1007/s00604-024-06623-7 　

ISSN： 0026-3672 1436-5073

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<jats:title>Abstract</jats:title><jats:p>As an ideal transition metal oxide, Co<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> is a P-type semiconductor with excellent electrical conductivity, non-toxicity and low cost. This work reports the successful construction of Co<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub> materials derived from metal-organic frameworks (MOFs) using a surfactant micelle template-solvothermal method. The modified electrodes are investigated for their ability to electrochemically detect Pb<jats:sup>2+</jats:sup> and Cu<jats:sup>2+</jats:sup> in aqueous environments. By adjusting the mass ratios of alkaline modifiers, the morphological microstructures of Co<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub>-X exhibit a transition from distinctive microspheres composed of fiber stacks to rods. The results indicate that Co<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub>-1(NH<jats:sub>4</jats:sub>F/CO(NH<jats:sub>2</jats:sub>)<jats:sub>2</jats:sub> = 1:0) has a distinctive microsphere structure composed of stacked fibers, unlike the other two materials. Co<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub>-1/GCE is used as the active material of the modified electrode, it shows the largest peak response currents to Pb<jats:sup>2+</jats:sup> and Cu<jats:sup>2+</jats:sup>, and efficiently detects Pb<jats:sup>2+</jats:sup> and Cu<jats:sup>2+</jats:sup> in the aqueous environment individually and simultaneously. The linear response range of Co<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub>-1/GCE for the simultaneous detection of Pb<jats:sup>2+</jats:sup> and Cu<jats:sup>2+</jats:sup> is 0.5–1.5 μM, with the limits of detection (LOD, S/N = 3) are 9.77 nM and 14.97 nM, respectively. The material exhibits a favorable electrochemical response, via a distinctive Co<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub>-1 microsphere structure composed of stacked fibers. This structure enhances the number of active adsorption sites on the material, thereby facilitating the adsorption of heavy metal ions (HMIs). The presence of oxygen vacancies (O<jats:sub>V</jats:sub>) can also facilitate the adsorption of ions. The Co<jats:sub>3</jats:sub>O<jats:sub>4</jats:sub>-1/GCE electrode also exhibits excellent anti-interference ability, stability, and repeatability. This is of great practical significance for detecting Pb<jats:sup>2+</jats:sup> and Cu<jats:sup>2+</jats:sup> in real water samples and provides a new approach for developing high-performance metal oxide electrochemical sensors derived from MOFs.</jats:p> <jats:p><jats:bold>Graphical abstract</jats:bold></jats:p>
Chromium Promotes Phase Transformation to Active Oxyhydroxide for Efficient Oxygen Evolution Peer-reviewed

Yong Wang, Sijia Liu, Yunpu Qin, Yongzhi Zhao, Luan Liu, Di Zhang, Jianfang Liu, Yadong Liu, Aimin Chu, Haoyang Wu, Baorui Jia, Xuanhui Qu, Hao Li, Mingli Qin

ACS Catalysis　2024/08/30

DOI： 10.1021/acscatal.4c03974 　

ISSN： 2155-5435
Synergistic Sr Activation and Cr Buffering Effect on RuO₂ Electronic Structures for Enhancing the Acidic Oxygen Evolution Reaction Peer-reviewed

Zhongliang Liu, Heng Liu, Tianrui Xue, Kai Zhou, Congcong Li, Yongjun Shen, Xiaozhi Su, Zhen-Yu Wu, Hao Li, Huihui Li, Chunzhong Li

Nano Letters　2024/08/26

DOI： 10.1021/acs.nanolett.4c02605 　

ISSN： 1530-6984 1530-6992
Recent advances in carbon-based catalysts for electrocatalytic nitrate reduction to ammonia Peer-reviewed

Cuilian Sun, Xiujing Xing, Jin Li, Wei Xiong, Hao Li

Carbon Letters　2024/08/22

DOI： 10.1007/s42823-024-00790-6 　

ISSN： 1976-4251 2233-4998
Surface Structure Reformulation from CuO to Cu/Cu(OH)₂ for Highly Efficient Nitrate Reduction to Ammonia Peer-reviewed

Jin Li, Qiuling Jiang, Xiujing Xing, Cuilian Sun, Ying Wang, Zhijian Wu, Wei Xiong, Hao Li

Advanced Science　2024/08/09

DOI： 10.1002/advs.202404194 　

ISSN： 2198-3844

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<jats:title>Abstract</jats:title><jats:p>Electrochemical conversion of nitrate (NO<jats:sub>3</jats:sub><jats:sup>−</jats:sup>) to ammonia (NH<jats:sub>3</jats:sub>) is a potential way to produce green NH<jats:sub>3</jats:sub> and remediate the nitrogen cycle. In this paper, an efficient catalyst of spherical CuO made by stacking small particles with oxygen‐rich vacancies is reported. The NH<jats:sub>3</jats:sub> yield and Faraday efficiency are 15.53 mg h<jats:sup>−1</jats:sup> mg<jats:sub>cat</jats:sub><jats:sup>−1</jats:sup> and 90.69%, respectively, in a neutral electrolyte at a voltage of ‐0.80 V (vs. reversible hydrogen electrode). The high activity of the electrodes results from changes in the phase and structure during electrochemical reduction. Structurally, there is a shift from a spherical structure with dense accumulation of small particles to a layered network structure with uniform distribution of small particles stacked on top of each other, thus exposing more active sites. Furthermore, in terms of phase, the electrode transitions from CuO to Cu/Cu(OH)<jats:sub>2</jats:sub>. Density functional theory calculations showed that Cu(OH)<jats:sub>2</jats:sub> formation enhances NO<jats:sub>3</jats:sub>‐ adsorption. Meanwhile, the Cu(OH)<jats:sub>2</jats:sub> can inhibit the competing hydrogen evolution reaction, while the formation of Cu (111) crystal surfaces facilitates the hydrogenation reaction. The synergistic effect between the two promotes the NO<jats:sub>3</jats:sub>‐ to NH<jats:sub>3</jats:sub>. Therefore, this study provides a new idea and direction for Cu‐based oxides in electrocatalytic NH<jats:sub>3</jats:sub> production.</jats:p>
Lattice-sulfur-impregnated zero-valent iron crystals for long-term metal encapsulation Peer-reviewed

Chaohuang Chen, qianhaizhou, Zhongyuan Guo, Hao Li, Chen Miao, Du Chen, Xiaohong Hu, Xia Feng, Vincent Noel, Subhasis Ghoshal, Gregory V Lowry, Lizhong Zhu, Daohui Lin, Jiang Xu

Nature Sustainability　2024/08/07

DOI： 10.1038/s41893-024-01409-4 　

ISSN： 2398-9629
A Metal–Sulfur–Carbon Catalyst Mimicking the Two‐Component Architecture of Nitrogenase Peer-reviewed

Junkai Xia, Jiawei Xu, Bing Yu, Xiao Liang, Zhen Qiu, Hao Li, Huajun Feng, Yongfu Li, Yanjiang Cai, Haiyan Wei, Haitao Li, Hai Xiang, Zechao Zhuang, Dingsheng Wang

Angewandte Chemie International Edition　2024/08/06

DOI： 10.1002/anie.202412740 　

ISSN： 1433-7851 1521-3773

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<jats:p>The production of ammonia (NH3) from nitrogen sources involves competitive adsorption of different intermediates and multiple electron and proton transfers, presenting grand challenges in catalyst design. In nature nitrogenases reduce dinitrogen to NH3 using two component proteins, in which electrons and protons are delivered from Fe protein to the active site in MoFe protein for transfer to the bound N2. We draw inspiration from this structural enzymology, and design a two‐component metal–sulfur–carbon (M–S–C) catalyst composed of sulfur‐doped carbon‐supported ruthenium (Ru) single atoms (SAs) and nanoparticles (NPs) for the electrochemical reduction of nitrate (NO3–) to NH3. The catalyst demonstrates a remarkable NH3 yield rate of ~37 mg L–1 h–1 and a Faradaic efficiency of ~97% for over 200 hours, outperforming those consisting solely of SAs or NPs, and even surpassing most reported electrocatalysts. Our experimental and theoretical investigations reveal the critical role of Ru SAs with the coordination of S in promoting the formation of the HONO intermediate and the subsequent reduction reaction over the NP‐surface nearby. This study proves a better understanding of how M–S–Cs act as a synthetic nitrogenase mimic during ammonia synthesis, and contributes to the future mechanism‐based catalyst design.</jats:p>
Platinum‐Ruthenium Bimetallic Nanoparticle Catalysts Synthesized Via Direct Joule Heating for Methanol Fuel Cells Peer-reviewed

Yeyu Deng, Heng Liu, Leo Lai, Fangxin She, Fangzhou Liu, Mohan Li, Zixun Yu, Jing Li, Di Zhu, Hao Li, Li Wei, Yuan Chen

Small　2024/08/06

DOI： 10.1002/smll.202403967 　

ISSN： 1613-6810 1613-6829

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<jats:title>Abstract</jats:title><jats:p>Platinum‐Ruthenium (PtRu) bimetallic nanoparticles are promising catalysts for methanol oxidation reaction (MOR) required by direct methanol fuel cells. However, existing catalyst synthesis methods have difficulty controlling their composition and structures. Here, a direct Joule heating method to yield highly active and stable PtRu catalysts for MOR is shown. The optimized Joule heating condition at 1000 °C over 50 microseconds produces uniform PtRu nanoparticles (6.32 wt.% Pt and 2.97 wt% Ru) with an average size of 2.0 ± 0.5 nanometers supported on carbon black substrates. They have a large electrochemically active surface area (ECSA) of 239 m<jats:sup>2</jats:sup> g<jats:sup>−1</jats:sup> and a high ECSA normalized specific activity of 0.295 mA cm<jats:sup>−2</jats:sup>. They demonstrate a peak mass activity of 705.9 mA mg<jats:sub>Pt</jats:sub><jats:sup>−1</jats:sup> for MOR, 2.8 times that of commercial 20 wt.% platinum/carbon catalysts, and much superior to PtRu catalysts obtained by standard hydrothermal synthesis. Theoretical calculation results indicate that the superior catalytic activity can be attributed to modified Pt sites in PtRu nanoparticles, enabling strong methanol adsorption and weak carbon monoxide binding. Further, the PtRu catalyst demonstrates excellent stability in two‐electrode methanol fuel cell tests with 85.3% current density retention and minimum Pt surface oxidation after 24 h.</jats:p>
Facet-Dependent Evolution of Active Components on Spinel Co₃O₄ for Electrochemical Ammonia Synthesis Peer-reviewed

Anquan Zhu, Heng Liu, Shuyu Bu, Kai Liu, Chuhao Luan, Dewu Lin, Guoqiang Gan, Yin Zhou, Tian Zhang, Kunlun Liu, Guo Hong, Hao Li, Wenjun ZHANG

ACS Nano　2024/08/06

DOI： 10.1021/acsnano.4c06637 　

ISSN： 1936-0851 1936-086X
Hydrogen-bond dominated phosphorus uptake by chitosan-calcium alginate coated melamine foam in ecological floating beds Peer-reviewed

Yan Zhang, Zhongyuan Guo, Peiwen Liu, Zhen Qiu, Huajun Feng, Yongfu Li, Yanjiang Cai, Hai Xiang, Hao Li, Bing Yu

Chemical Engineering Journal　2024/08

DOI： 10.1016/j.cej.2024.153303 　

ISSN： 1385-8947
Effective redox reaction in a three-body smart photocatalyst through multi-interface modulation of organic semiconductor junctioned with metal and inorganic semiconductor

Farzin Nekouei, Tianyi Wang, Farzaneh Keshtpour, Yun Liu, Hao Li, Shahram Nekouei

Applied Catalysis B: Environment and Energy　2024/08

DOI： 10.1016/j.apcatb.2024.123974 　

ISSN： 0926-3373
Data-Driven Viewpoint for Developing Next-Generation Mg-Ion Solid-State Electrolytes Invited Peer-reviewed

Fang-Ling Yang, Ryuhei Sato, Eric Jian-Feng Cheng, Kazuaki Kisu, Qian Wang, Xue Jia, Shin-ichi Orimo, Hao Li

Journal of Electrochemistry　2024/07/28

DOI： 10.61558/2993-074x.3461 　

ISSN： 2993-074X
Unlocking the secrets of ideal fast ion conductors for all-solid-state batteries Invited Peer-reviewed

Kartik Sau, Shigeyuki Takagi, Tamio Ikeshoji, Kazuaki Kisu, Ryuhei Sato, Egon Campos dos Santos, Hao Li, RANA MOHTADI, Shin-ichi ORIMO

Communications Materials　2024/07/19

DOI： 10.1038/s43246-024-00550-z 　

ISSN： 2662-4443

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<jats:title>Abstract</jats:title><jats:p>All-solid-state batteries (ASSBs) are promising alternatives to conventional lithium-ion batteries. ASSBs consist of solid-fast-ion-conducting electrolytes and electrodes that offer improved energy density, battery safety, specific power, and fast-charging capability. Despite decades of intensive research, only a few have high ionic conductivity at ambient temperature. Developing fast ion-conducting materials requires both synthesis of high-conducting materials and a fundamental understanding of ion transport mechanisms. However, this is challenging due to wide variations of the ionic conductivity, even within the same class of materials, indicating the strong influence of structural modifications on ion transport. This Review discusses three selected material classes, namely layered oxides, polyhedral connections, and cluster anion types, as promising fast ion conductors. Emphasis is placed on the inherent challenges and the role of the framework structure on mobile ion conduction. We elucidate strategies to address these challenges by leveraging theoretical frameworks and insights from materials science.</jats:p>
Curvature-Dependent Electrochemical Hydrogen Peroxide Synthesis Performance of Oxidized Carbon Nanotubes Peer-reviewed

Fangxin She, Zhongyuan Guo, Fangzhou Liu, Zixun Yu, Jiaxiang Chen, Yameng Fan, Yaojie Lei, Yuan Chen, Hao Li, Li Wei

ACS Catalysis　2024/07/05

DOI： 10.1021/acscatal.4c01637 　

ISSN： 2155-5435
Europium Oxide Evoked Multisite Synergism to Facilitate Water Dissociation for Alkaline Hydrogen Evolution Peer-reviewed

Yu Zhu, Xiangrui Wu, Zixin Wu, Xu Wang, Xuan Wang, Caikang Wang, Xiaoheng Zhu, Meng Li, Dongmei Sun, Hao Li, Yawen Tang, Gengtao Fu

Advanced Functional Materials　2024/07/02

DOI： 10.1002/adfm.202409324 　

ISSN： 1616-301X 1616-3028

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<jats:title>Abstract</jats:title><jats:p>Exploring an efficient nonnoble metal catalyst for hydrogen evolution reaction (HER) is critical for industrial alkaline water electrolysis. However, it remains a great challenge due to the additional energy required for H─OH bond cleavage and the lack of enough H<jats:sub>2</jats:sub>O adsorption sites for most catalysts. Herein, the integration of oxophilic Eu<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> with NiCo alloy with evoked multisite synergism to facilitate water dissociation for alkaline HER is proposed. The optimized Eu<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>‐NiCo exhibits excellent HER activity with a low overpotential of only 60 mV at 10 mA cm<jats:sup>−2</jats:sup> and good electrochemical stability, which is superior to that of Eu<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>‐free NiCo and comparable to benchmark Pt/C. The key roles of Eu<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> on the enhanced HER performance of Eu<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>‐NiCo are identified by in situ Raman spectroscopy and theoretical calculations. It is discovered that the Eu<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub> with strong oxophilicity facilitates the adsorption of H<jats:sub>2</jats:sub>O and the breakage of H─OH bonding while evoking the electron redistribution at Eu<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>/NiCo interface and accelerating the Volmer step in alkaline HER. Furthermore, the obtained Eu<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>‐NiCo as both anode and cathode displays excellent overall water‐splitting activity and stability in 1.0 M KOH solution. It is believed that this study provides an important inspiration to design high‐performance electrocatalysts toward HER based on rare‐earth materials.</jats:p>
Light-driven C–H activation mediated by 2D transition metal dichalcogenides Peer-reviewed

Jingang Li, Di Zhang, Zhongyuan Guo, Zhihan Chen, Xi Jiang, Jonathan M. Larson, Haoyue Zhu, Tianyi Zhang, Yuqian Gu, Brian Blankenship, Min Chen, Zilong Wu, Suichu Huang, Robert Kostecki, Andrew Minor, Costas Grigoropoulos, Deji Akinwande, Mauricio Terrones, Joan Redwing, Hao Li, Yuebing Zheng

Nature Communications　2024/07/02

DOI： 10.1038/s41467-024-49783-z 　

ISSN： 2041-1723

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<jats:title>Abstract</jats:title><jats:p>C–H bond activation enables the facile synthesis of new chemicals. While C–H activation in short-chain alkanes has been widely investigated, it remains largely unexplored for long-chain organic molecules. Here, we report light-driven C–H activation in complex organic materials mediated by 2D transition metal dichalcogenides (TMDCs) and the resultant solid-state synthesis of luminescent carbon dots in a spatially-resolved fashion. We unravel the efficient H adsorption and a lowered energy barrier of C–C coupling mediated by 2D TMDCs to promote C–H activation and carbon dots synthesis. Our results shed light on 2D materials for C–H activation in organic compounds for applications in organic chemistry, environmental remediation, and photonic materials.</jats:p>
Correlation between mechanical properties and ionic conductivity of polycrystalline sodium superionic conductors: a relative density-dominant relationship Peer-reviewed

Eric Jianfeng Cheng, Tao Yang, Yuanzhuo Liu, Linjiang Chai, Regina Garcia-Mendez, Eric Kazyak, Zhenyu Fu, Guoqiang Luo, Fei Chen, Ryoji Inada, Vlad Badilita, Huanan Duan, Ziyun Wang, Jiaqian Qin, Hao Li, Shin-ichi Orimo, Hidemi Kato

Materials Today Energy　2024/07

DOI： 10.1016/j.mtener.2024.101644 　

ISSN： 2468-6069
Effects of Surfactants on the Size Distribution and Electrocatalytic Nitrite Reduction of Uniformly Dispersed Au Nanoparticles Peer-reviewed

Wei Zhang, Tianyi Wang, Xiujing Xing, Huhu Yin, Jin Li, Wei Xiong, Hao Li

ACS Sustainable Chemistry & Engineering　2024/06/28

DOI： 10.1021/acssuschemeng.3c07687 　

ISSN： 2168-0485
Oxophilic Tm‐Sites in MoS₂ Trigger Thermodynamic Spontaneous Water Dissociation for Enhanced Hydrogen Evolution Peer-reviewed

Meng Li, Xuan Wang, Han Du, Wenrou Dong, Songbo Ye, Heng Liu, Huamei Sun, Kai Huang, Hao Li, Yawen Tang, Gengtao Fu

Advanced Energy Materials　2024/06/11

DOI： 10.1002/aenm.202401716 　

ISSN： 1614-6832 1614-6840

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<jats:title>Abstract</jats:title><jats:p>2D MoS<jats:sub>2</jats:sub> is acknowledged as a potential alternative to Pt‐based catalysts for hydrogen evolution reaction (HER) due to its suitable <jats:sup>*</jats:sup>H adsorption energy. However, the weak water adsorption capacity of MoS<jats:sub>2</jats:sub> in an alkaline solution limits its performance improvement toward HER. Herein, a novel rare‐earth Tm single atoms decorated MoS<jats:sub>2</jats:sub> (Tm SAs‐MoS<jats:sub>2</jats:sub>) catalyst is proposed, and the key role of Tm SAs on the enhanced HER performance of MoS<jats:sub>2</jats:sub> is identified. It is verified that the Tm‐site in MoS<jats:sub>2</jats:sub> contributes to the asymmetric [Mo‐S‐Tm] unit site, which serves as the electron donor to disturb the electronic state and accelerate electron accumulation at surrounding Mo‐S site. The obtained Tm SAs‐MoS<jats:sub>2</jats:sub> exhibits significantly improved HER activity with a low overpotential of 80 mV at 10 mA cm<jats:sup>−2</jats:sup>, robust stability and good selectivity in alkaline solution compared with pure MoS<jats:sub>2</jats:sub> and most MoS<jats:sub>2</jats:sub>‐based catalysts. In situ Raman and theoretical calculations prove that the oxophilic Tm in [Mo‐S‐Tm] unit sites significantly improves the migration and thermodynamic spontaneous dissociation of interfacial H<jats:sub>2</jats:sub>O molecules during HER by the Tm‐4f‐OH orbital overlap. Such [Tm‐S‐Mo] unit site allows the optimal G<jats:sub>*H</jats:sub> location of Tm SAs‐MoS<jats:sub>2</jats:sub>, which in turn reaches the apex of the theoretical HER volcano plot. This work is expected to open up new avenues for the design of novel alkaline HER catalysts and provide a valuable understanding of rare earth enhanced mechanisms.</jats:p>
Lattice Strain Engineering on Metal‐Organic Frameworks by Ligand Doping to Boost the Electrocatalytic Biomass Valorization Peer-reviewed

Wenjing Bai, Xuan Wang, Jianing Xu, Yongzhuang Liu, Yuhan Lou, Xinyue Sun, Ao Zhou, Hao Li, Gengtao Fu, Shuo Dou, Haipeng Yu

Advanced Science　2024/06/03

DOI： 10.1002/advs.202403431 　

ISSN： 2198-3844

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<jats:title>Abstract</jats:title><jats:p>As an efficient and environmental‐friendly strategy, electrocatalytic oxidation can realize biomass lignin valorization by cleaving its aryl ether bonds to produce value‐added chemicals. However, the complex and polymerized structure of lignin presents challenges in terms of reactant adsorption on the catalyst surface, which hinders further refinement. Herein, NiCo‐based metal‐organic frameworks (MOFs) are employed as the electrocatalyst to enhance the adsorption of reactant molecules through π‐π interaction. More importantly, lattice strain is introduced into the MOFs via curved ligand doping, which enables tuning of the d‐band center of metal active sites to align with the reaction intermediates, leading to stronger adsorption and higher electrocatalytic activity toward bond cleavage within lignin model compounds and native lignin. When 2′‐phenoxyacetophenone is utilized as the model compound, high yields of phenol (76.3%) and acetophenone (21.7%) are achieved, and the conversion rate of the reactants reaches 97%. Following pre‐oxidation of extracted poplar lignin, >10 kinds of phenolic compounds are received using the as‐designed MOFs electrocatalyst, providing ≈12.48% of the monomer, including guaiacol, vanillin, eugenol, etc., and p‐hydroxybenzoic acid dominates all the products. This work presents a promising and deliberately designed electrocatalyst for realizing lignin valorization, making significant strides for the sustainability of this biomass resource.</jats:p>
Atomic rare earths activate direct O-O coupling in manganese oxide towards electrocatalytic oxygen evolution Peer-reviewed

Meng Li, Xuan Wang, Di Zhang, Yujie Huang, Yijie Shen, Fei Pan, Jiaqi Lin, Wei Yan, Dongmei Sun, Kai Huang, Yawen Tang, Jong-Min Lee, Hao Li, Gengtao Fu

Nano Energy　2024/06

DOI： 10.1016/j.nanoen.2024.109868 　

ISSN： 2211-2855
Mapping Degradation of Iron–Nitrogen–Carbon Heterogeneous Molecular Catalysts with Electron-Donating/Withdrawing Substituents Peer-reviewed

Fangzhou Liu, Di Zhang, Fangxin She, Zixun Yu, Leo Lai, Hao Li, Li Wei, Yuan Chen

ACS Catalysis　2024/05/31

DOI： 10.1021/acscatal.4c01752 　

ISSN： 2155-5435
Origin of the Activity of Electrochemical Ozone Production over Rutile PbO2 Surfaces Invited Peer-reviewed

Jin-Tao Jiang, Zhongyuan Guo, Shao-Kang Deng, Xue Jia, Heng Liu, Jiang Xu, Hao Li, Li-Hua Cheng

ChemSusChem　2024/05/24

DOI： 10.1002/cssc.202400827 　

ISSN： 1864-5631 1864-564X

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<jats:p>Ozonation water treatment technology has attracted increasing attention due to its environmental benign and high efficiency. Rutile PbO2 is a promising anode material for electrochemical ozone production (EOP). However, the reaction mechanism underlying ozone production catalyzed by PbO2 was rarely studied and not well‐understood, which was in part due to the overlook of the electrochemistry‐driven formation of oxygen vacancy (OV) of PbO2. Herein, we unrevealed the origin of the EOP activity of PbO2 starting from the electrochemical surface state analysis using density functional theory (DFT) calculations, activity analysis, and catalytic volcano modeling. Interestingly, we found that under experimental EOP potential (i.e., a potential around 2.2 V vs. reversible hydrogen electrode), OV can still be generated easily on PbO2 surfaces. Our subsequent kinetic and thermodynamic analyses show that these OV sites on PbO2 surfaces are highly active for the EOP reaction through an interesting atomic oxygen (O*)‐O2 coupled mechanism. In particular, rutile PbO2(101) with the “in‐situ” generated OV exhibited superior EOP activities, outperforming (111) and (110). Finally, by catalytic modeling, we found that PbO2 is close to the theoretical optimum of the reaction, suggesting a superior EOP performance of rutile PbO2. All these analyses are in good agreement with experimental observations.</jats:p>
Highly Dispersed Ni Atoms and O₃ Promote Room-Temperature Catalytic Oxidation Peer-reviewed

Ruijie Yang, Wanjian Zhang, Yuefeng Zhang, Yingying Fan, Rongshu Zhu, Jian Jiang, Liang Mei, Zhaoyong Ren, Xiao He, Jinguang Hu, Zhangxin Chen, qingye lu, Jiang Zhou, haifeng xiong, Hao Li, Xiao Cheng Zeng, zhiyuan zeng

ACS Nano　2024/05/09

DOI： 10.1021/acsnano.3c12946 　

ISSN： 1936-0851 1936-086X
Picturing the Gap Between the Performance and US‐DOE’s Hydrogen Storage Target: A Data‐Driven Model for MgH2 Dehydrogenation Peer-reviewed

Chaoqun Li, Weijie Yang, Hao Liu, Xinyuan Liu, Xiujing Xing, Zhenyang Gao, Shuai Dong, Hao Li

Angewandte Chemie International Edition　2024/04/25

DOI： 10.1002/anie.202320151 　

ISSN： 1433-7851 1521-3773

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<jats:p>Developing solid‐state hydrogen storage materials requires a comprehensive understanding of the dehydrogenation chemistry of a solid‐state hydride. Transition state search and kinetics calculations are essential to understanding and designing high‐performance solid‐state hydrogen storage materials by filling in the knowledge gap that current experiments cannot measure. However, the ab initio analysis of these processes is expensive and time‐consuming. Searching for descriptors to accurately predict the energy barrier is urgently needed, to accelerate the prediction of hydrogen storage material properties and identify the opportunities and challenges. Herein, we develop a data‐driven model to describe and predict the dehydrogenation barriers of a typical solid‐state hydrogen storage material, MgH2, based on the combination of the crystal Hamilton population orbital of Mg‐H bond and the distance between atomic hydrogen. All the parameters in this model can be directly calculated with significantly less computational cost than conventional transition state search, so that the dehydrogenation performance of hydrogen storage materials can be predicted efficiently. Finally, we found that this model leads to excellent agreement with typical experimental measurements reported to date and provides clear design guidelines on how to propel the performance of MgH2 closer to the target set by the United States Department of Energy (US‐DOE).</jats:p>
Oxidation State Regulation of Iron-based Bimetallic Nanoparticles for Efficient and Simultaneous Electrochemical Detection of Pb2+ and Cu2+ Peer-reviewed

Shiya Wu, Xiujing Xing, Wei Xiong, Zhongyuan Guo, Hao Li

Sensors and Actuators B: Chemical　2024/04

DOI： 10.1016/j.snb.2024.135908 　

ISSN： 0925-4005
Data Mining of Stable, Low-Cost Metal Oxides as Potential Electrocatalysts Invited Peer-reviewed

Xue Jia, Hao Li

Artificial Intelligence Chemistry　2024/04

DOI： 10.1016/j.aichem.2024.100065 　

ISSN： 2949-7477
Reversible Hydrogen Electrode (RHE) Scale Dependent Surface Pourbaix Diagram at Different pH Peer-reviewed

Heng Liu, Di Zhang, Yuan Wang, Hao Li

Langmuir　2024/03/29

DOI： 10.1021/acs.langmuir.4c00298 　

ISSN： 0743-7463 1520-5827
Water and Salt Concentration-Dependent Electrochemical Performance of Hydrogel Electrolytes in Zinc-Ion Batteries Peer-reviewed

Di Zhu, Jing Li, Zhi Zheng, Songbo Ye, Yuqi Pan, Jiacheng Wu, Fangxin She, Leo Lai, Zihan Zhou, Jiaxiang Chen, Hao Li, Li Wei, Yuan Chen

ACS Applied Materials & Interfaces　2024/03/20

DOI： 10.1021/acsami.3c19112 　

ISSN： 1944-8244 1944-8252
Dealing with the big data challenges in AI for thermoelectric materials Invited Peer-reviewed

Xue Jia, Alex Aziz, Yusuke Hashimoto, Hao Li

Science China Materials　2024/03/08

DOI： 10.1007/s40843-023-2777-2 　

ISSN： 2095-8226 2199-4501
Unraveling the coordination behavior and transformation mechanism of Cr3+ in Fe–Cr redox flow battery electrolytes Invited Peer-reviewed

Xiaojun Zhao, Xinwei Niu, Xinyuan Liu, Chongchong Wu, Xinyu Duan, George Ma, Yan Xu, Hao Li, Weijie Yang

Materials Reports: Energy　2024/03

DOI： 10.1016/j.matre.2024.100271 　

ISSN： 2666-9358
Recent Progress of Electrochemical Nitrate Reduction to Ammonia on Copper‐Based Catalysts: From Nanoparticles to Single Atoms Invited Peer-reviewed

Zixun Yu, Mingyao Gu, Yangyang Wang, Hao Li, Yuan Chen, Li Wei

Advanced Energy and Sustainability Research　2024/02/16

DOI： 10.1002/aesr.202300284 　

ISSN： 2699-9412

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<jats:p>Ammonia (NH<jats:sub>3</jats:sub>) is a vital chemical for modern human society. It is conventionally produced by the energy‐ and emission‐intensive Haber–Bosch process. Alternatively, sustainable NH<jats:sub>3</jats:sub> production from renewable electricity‐driven electrolyzers has emerged as a promising route. Particularly, NH<jats:sub>3</jats:sub> synthesis from nitrate (NO<jats:sub>3</jats:sub><jats:sup>−</jats:sup>), a common pollutant in water and soil, by the nitrate reduction reaction (NO<jats:sub>3</jats:sub>RR) has drawn wide attention. Among various catalysts demonstrated recently, copper (Cu)‐based catalysts have been recognized as attractive candidates due to their availability, good activity, high NH<jats:sub>3</jats:sub> selectivity, and facile reaction kinetics. In this review, the recent progress of Cu‐based NO<jats:sub>3</jats:sub>RR catalysts from the reaction mechanistic fundamentals to various catalyst design strategies, aiming at providing an on‐time summary, is summarized, and perspectives that can guide the rational and on‐demand design of Cu‐ and other earth‐abundant metal‐based catalysts for selective NO<jats:sub>3</jats:sub>RR toward sustainable NH<jats:sub>3</jats:sub> production are elucidated.</jats:p>
Synthesis of Lead Dioxide and Evaluation of Its Electrocatalytic Performance in Ammonia Synthesis Peer-reviewed

Wei Xiong, Huhu Yin, Xiujing Xing, Hao Li

Journal of Chemical Education　2024/02/16

DOI： 10.1021/acs.jchemed.3c01150 　

ISSN： 0021-9584 1938-1328
Tuning the Selectivity of Nitrate Reduction via Fine Composition Control of RuPdNP Catalysts. Peer-reviewed

Jacob P Troutman, Sai Pavan Jagannath Mantha, Hao Li, Graeme Henkelman, Simon Humphrey, Charles Werth

Small (Weinheim an der Bergstrasse, Germany)　2024/02/07

DOI： 10.1002/smll.202308593 　

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Herein, aqueous nitrate (NO₃ ^- ) reduction is used to explore composition-selectivity relationships of randomly alloyed ruthenium-palladium nanoparticle catalysts to provide insights into the factors affecting selectivity during this and other industrially relevant catalytic reactions. NO₃ ^- reduction proceeds through nitrite (NO₂ ^- ) and then nitric oxide (NO), before diverging to form either dinitrogen (N₂ ) or ammonium (NH₄ ⁺ ) as final products, with N₂ preferred in potable water treatment but NH₄ ⁺ preferred for nitrogen recovery. It is shown that the NO₃ ^- and NO starting feedstocks favor NH₄ ⁺ formation using Ru-rich catalysts, while Pd-rich catalysts favor N₂ formation. Conversely, a NO₂ ^- starting feedstock favors NH₄ ⁺ at ≈50 atomic-% Ru and selectivity decreases with higher Ru content. Mechanistic differences have been probed using density functional theory (DFT). Results show that, for NO₃ ^- and NO feedstocks, the thermodynamics of the competing pathways for N-H and N-N formation lead to preferential NH₄ ⁺ or N₂ production, respectively, while Ru-rich surfaces are susceptible to poisoning by NO₂ ^- feedstock, which displaces H atoms. This leads to a decrease in overall reduction activity and an increase in selectivity toward N₂ production. Together, these results demonstrate the importance of tailoring both the reaction pathway thermodynamics and initial reactant binding energies to control overall reaction selectivity.
Facile synthesis of Ni-based oxides nanocatalyst: effect of calcination temperature on NRR properties of NiO Peer-reviewed

Xiaoyan Huang, Xiujing Xing, Wei Xiong, Hao Li

Carbon Letters　2024/02/02

DOI： 10.1007/s42823-023-00681-2 　

ISSN： 1976-4251 2233-4998
Deciphering Structure−Activity Relationship Towards CO2 Electroreduction over SnO2 by A Standard Research Paradigm Peer-reviewed

Zhongyuan Guo, Yihong Yu, Congcong Li, Egon Campos dos Santos, Tianyi Wang, Huihui Li, Jiang Xu, Chuangwei Liu, Hao Li

Angewandte Chemie　2024/01/29

DOI： 10.1002/ange.202319913 　

ISSN： 0044-8249 1521-3757

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<jats:p>Authentic surface structures under reaction conditions determine the activity and selectivity of electrocatalysts, therefore, the knowledge of the structure−activity relationship can facilitate the design of efficient catalyst structures for specific reactivity requirements. However, understanding the relationship between a more realistic active surface and its performance is challenging due to the complicated interface microenvironment in electrocatalysis. Herein, we proposed a standard research paradigm to effectively decipher the structure−activity relationship in electrocatalysis, which is exemplified in the CO2 electroreduction over SnO2. The proposed practice has aided in discovering authentic/resting surface states (Sn layer) of SnO2 accountable for the electrochemical CO2 reduction reaction (CO2RR) performance under electrocatalytic conditions, which then is corroborated in the subsequent CO2RR experiments over SnO2 with different morphologies (nanorods, nanoparticles, and nanosheets) in combination with in−situ characterizations. This proposed methodology is further extended to the SnO electrocatalysts, providing helpful insights into catalytic structures. It is believed that our proposed standard research paradigm is also applicable to other electrocatalytic systems, in the meantime, decreases the discrepancy between theory and experiments, and accelerates the design of catalyst structures that achieve sustainable performance for energy conversion.</jats:p>
Steering CO₂ Electroreduction to C₂₊ Products via Enhancing Localized *Co Coverage And Local Pressure in Conical Cavity Peer-reviewed

Chunzhong Li, Tingting Zhang, Heng Liu, Zhongyuan Guo, Zhongliang Liu, Haojun Shi, Jialin Cui, Hao Li, Huihui Li, Chunzhong Li

Advanced Materials　2024/01/25

DOI： 10.1002/adma.202312204 　

ISSN： 0935-9648 1521-4095

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<jats:title>Abstract</jats:title><jats:p>The electrochemical carbon dioxide reduction reaction (CO<jats:sub>2</jats:sub>RR) involves a multistep proton‐coupled electron transfer (PCET) process that generates a variety of intermediates, making it challenging to transform them into target products with high activity and selectivity. Here, we report a catalyst featuring a nanosheets‐stacked sphere structure with numerous open and deep conical cavities (OD‐CCs). Under the guidance of finite‐element method (FEM) simulations and theoretical analysis, we showed that exerting control over the confinement space resulted in diffusion limitation of the carbon intermediates, thereby increasing local pressure and subsequently enhancing localized *CO coverage for dimerization. The nanocavities exhibited a structure‐driven shift in selectivity of multi‐carbon (C<jats:sub>2+</jats:sub>) product from 41.8% to 81.7% during the CO<jats:sub>2</jats:sub>RR process.</jats:p><jats:p>This article is protected by copyright. All rights reserved</jats:p>
Precise coordination of high-loading Fe single atoms with sulfur boosts selective generation of nonradicals Peer-reviewed

Xunheng Jiang, Binghui Zhou, Weijie Yang, Jiayi Chen, Chen Miao, Zhongyuan Guo, Hao Li, Yang Hou, Xinhua Xu, Lizhong Zhu, Daohui Lin, Jiang Xu

Proceedings of the National Academy of Sciences　2024/01/23

DOI： 10.1073/pnas.2309102121 　

ISSN： 0027-8424 1091-6490

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<jats:p> Nonradicals are effective in selectively degrading electron-rich organic contaminants, which unfortunately suffer from unsatisfactory yield and uncontrollable composition due to the competitive generation of radicals. Herein, we precisely construct a local microenvironment of the carbon nitride–supported high-loading (~9 wt.%) Fe single-atom catalyst (Fe SAC) with sulfur via a facile supermolecular self-assembly strategy. Short-distance S coordination boosts the peroxymonosulfate (PMS) activation and selectively generates high-valent iron–oxo species (Fe <jats:sup>IV</jats:sup> =O) along with singlet oxygen ( <jats:sup>1</jats:sup> O <jats:sub>2</jats:sub> ), significantly increasing the <jats:sup>1</jats:sup> O <jats:sub>2</jats:sub> yield, PMS utilization, and <jats:italic>p</jats:italic> -chlorophenol reactivity by 6.0, 3.0, and 8.4 times, respectively. The composition of nonradicals is controllable by simply changing the S content. In contrast, long-distance S coordination generates both radicals and nonradicals, and could not promote reactivity. Experimental and theoretical analyses suggest that the short-distance S upshifts the <jats:italic>d</jats:italic> -band center of the Fe atom, i.e., being close to the Fermi level, which changes the binding mode between the Fe atom and O site of PMS to selectively generate <jats:sup>1</jats:sup> O <jats:sub>2</jats:sub> and Fe <jats:sup>IV</jats:sup> =O with a high yield. The short-distance S-coordinated Fe SAC exhibits excellent application potential in various water matrices. These findings can guide the rational design of robust SACs toward a selective and controllable generation of nonradicals with high yield and PMS utilization. </jats:p>
Unraveling the pH-Dependent Oxygen Reduction Performance on Single-Atom Catalysts: From Single- to Dual-Sabatier Optima Peer-reviewed

Di Zhang, Zhuyu Wang, Fangzhou Liu, Peiyun Yi, Linfa Peng, Yuan Chen, Li Wei, Hao Li

Journal of the American Chemical Society　2024/01/12

DOI： 10.1021/jacs.3c11246 　

ISSN： 0002-7863 1520-5126
Active machine learning model for the dynamic simulation and growth mechanisms of carbon on metal surface Peer-reviewed

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao Li

Nature Communications　2024/01/06

DOI： 10.1038/s41467-023-44525-z 　

ISSN： 2041-1723

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<jats:title>Abstract</jats:title><jats:p>Substrate-catalyzed growth offers a highly promising approach for the controlled synthesis of carbon nanostructures. However, the growth mechanisms on dynamic catalytic surfaces and the development of more general design strategies remain ongoing challenges. Here we show how an active machine-learning model effectively reveals the microscopic processes involved in substrate-catalyzed growth. Utilizing a synergistic approach of molecular dynamics and time-stamped force-biased Monte Carlo methods, augmented by the Gaussian Approximation Potential, we perform fully dynamic simulations of graphene growth on Cu(111). Our findings accurately replicate essential subprocesses–from the preferred diffusion of carbon monomer/dimer, chain or ring formations to edge-passivated Cu-aided graphene growth and bond breaks by ion impacts. Extending our simulations to carbon deposition on metal surfaces like Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111), our results align closely with experimental observations, providing a practical and efficient approach for designing metallic or alloy substrates to achieve desired carbon nanostructures and explore further reaction possibilities.</jats:p>
User Instructions for the Dynamic Database of Solid-State Electrolyte 2.0 (DDSE 2.0) Peer-reviewed

Fangling Yang, Qian Wang, Eric Jianfeng Cheng, Di Zhang, Hao Li

Computers, Materials & Continua　2024

DOI： 10.32604/cmc.2024.060288 　

ISSN： 1546-2226
Surface coverage and reconstruction analyses bridge the correlation between structure and activity for electrocatalysis Invited Peer-reviewed

Zhongyuan Guo, Tianyi Wang, Jiang Xu, ANG CAO, Hao Li

Chemical Communications　2024

DOI： 10.1039/d4cc03875d 　

ISSN： 1359-7345 1364-548X

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<jats:p>The electrocatalyst-electrolyte interface complicates identifying true structure–activity relationships and reaction mechanisms. Surface state analysis can resolve conflicting views on surface-active phases and their corresponding performance.</jats:p>
Inorganic solid electrolytes for all-solid-state sodium/lithium-ion batteries: recent development and applications Peer-reviewed

Muhammad Muzakir, Karnan Manickavasakam, Eric Jianfeng Cheng, Fangling Yang, Ziyun Wang, Hao Li, Xinyu Zhang, Jiaqian Qin

Journal of Materials Chemistry A　2024

DOI： 10.1039/d4ta06117a 　

ISSN： 2050-7488 2050-7496

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<jats:p>The development of fast synthesis methods and accurate engineering of the shapes and characteristics of inorganic solid electrolytes has been substantially aided by the advancement of science and technology in...</jats:p>
Influence of CeO2 Support Morphology on the Structural and NO2-RR Performance of CeO2@Au Catalyst Peer-reviewed

Jin Li, Wei Zhang, Xiujing Xing, Yaokang Lv, Renliang Lyu, Wei Xiong, Hao Li

Materials Chemistry Frontiers　2024

DOI： 10.1039/d4qm00798k 　

ISSN： 2052-1537

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<jats:p>Gold nanoparticles are extensively employed in the field of electrocatalytic nitrite reduction for ammonia synthesis, due to their exceptional conductivity and remarkable stability. However, the properties of a single metal...</jats:p>
Construction of Fe3O4@Au catalysts via the surface functional group effect of ferric oxide for efficient electrocatalytic nitrite reduction Peer-reviewed

Wei Zhang, Jin Li, Cuilian Sun, Xiujing Xing, Yaokang Lv, Wei Xiong, Hao Li

Dalton Transactions　2024

DOI： 10.1039/d4dt01956c 　

ISSN： 1477-9226 1477-9234

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<jats:p>Surface modification is one of the effective strategies to control the morphology and electrocatalytic performance of noble metal/transition metal oxide matrix composite catalysts. In this work, we successfully introduced modification...</jats:p>
Revisiting the Thermal Decomposition Mechanism of MAPbI3 Peer-reviewed

Weijie Yang, Ruiyang Shi, Huan Lu, Kailong Liu, Qingqi Yan, Yang Bai, Xun-Lei Ding, Hao Li, Zhengyang Gao

Physical Chemistry Chemical Physics　2024

DOI： 10.1039/d4cp01318b 　

ISSN： 1463-9076 1463-9084

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<jats:p>The thermal stability of MAPbI3 poses a challenge for industry. To overcome this limitation, a thorough investigation of MAPbI3 is necessary. In this work, thermal gravimetric analysis (TGA) - Fourier...</jats:p>
The Potential of Zero Charge and Solvation Effects on Single-Atom M–N–C Catalysts for Oxygen Electrocatalysis Invited Peer-reviewed

Di Zhang, Hao Li

Journal of Materials Chemistry A　2024

DOI： 10.1039/d4ta02285h 　

ISSN： 2050-7488 2050-7496

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<jats:p>Metal–nitrogen–carbon (M–N–C) catalysts are a class of emerging materials for oxygen electrocatalysis. However, a precise understanding of the predominant factors that affect their electrocatalytic activities is still preliminary, significantly hampering...</jats:p>
Machine Learning Enabled Exploration of Multicomponent Metal Oxides for Catalyzing Oxygen Reduction in Alkaline Media Invited Peer-reviewed

Xue Jia, Hao Li

Journal of Materials Chemistry A　2024

DOI： 10.1039/d4ta01884b 　

ISSN： 2050-7488 2050-7496

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<jats:p>Low-cost metal oxides have emerged as promising candidates used as electrocatalysts for oxygen reduction reaction (ORR) due to their remarkable stability under oxidizing conditions, particularly in alkaline media. Recent studies...</jats:p>
Benchmarking pH-Field Coupled Microkinetic Modeling Against Oxygen Reduction in Large-Scale Fe-Azaphthalocyanine Catalysts Peer-reviewed

Di Zhang, Yutaro Hirai, Koki Nakamura, Koju Ito, Yasutaka Matsuo, Kosuke Ishibashi, Yusuke Hashimoto, Hiroshi Yabu, Hao Li

Chemical Science　2024

DOI： 10.1039/d4sc00473f 　

ISSN： 2041-6520 2041-6539

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<jats:p>Molecular metal-nitrogen-carbon (M-N-C) catalysts with well-defined structures and metal-coordination environments exhibit distinct structural properties and excellent electrocatalytic performance, notably in oxygen reduction reaction (ORR) for fuel cells. Metal-doped azaphthalocyanine (AzPc)...</jats:p>
Origin of the Electrocatalytic Nitrogen Reduction Activity over Transition Metal Disulfides: The Critical Role of the In Situ Generation of S Vacancy Peer-reviewed

Tianyi Wang, Zhongyuan Guo, Hirofumi Oka, Akichika Kumatani, Chuangwei Liu, Hao Li

Journal of Materials Chemistry A　2024

DOI： 10.1039/d4ta00307a 　

ISSN： 2050-7488 2050-7496

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<jats:p>Electrochemical nitrogen reduction reaction (ENRR) is a promising and sustainable alternative to the conventional Haber–Bosch ammonia (NH3) synthesis. Pursuing high-performance and cost-effective ENRR catalysts is an open challenge for achieving...</jats:p>
A Doping‐Induced SrCo_0.4Fe_0.6O₃/CoFe₂O₄ Nanocomposite for Efficient Oxygen Evolution in Alkaline Media Peer-reviewed

Heng Liu, Yuan Wang, Pengfei Tan, Egon C. dos Santos, Stuart Holmes, Hao Li, Jun Pan, Carmine D'Agostino

Small　2023/12/18

DOI： 10.1002/smll.202308948 　

ISSN： 1613-6810 1613-6829

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<jats:title>Abstract</jats:title><jats:p>Perovskite and spinel oxides are promising alternatives to noble metal‐based electrocatalysts for oxygen evolution reaction (OER). Herein, a novel perovskite/spinel nanocomposite comprised of SrCo<jats:sub>0.4</jats:sub>Fe<jats:sub>0.6</jats:sub>O<jats:sub>3</jats:sub> and CoFe<jats:sub>2</jats:sub>O<jats:sub>4</jats:sub> (SCF/CF) is prepared through a simple one‐step method that incorporates iron doping into a SrCoO<jats:sub>3‐</jats:sub><jats:italic><jats:sub>δ</jats:sub></jats:italic> matrix, circumventing complex fabrication processes typical of these materials. At a Fe dopant content of 60%, the CoFe<jats:sub>2</jats:sub>O<jats:sub>4</jats:sub> spinel phase is directly precipitated from the parent SrCo<jats:sub>0.4</jats:sub>Fe<jats:sub>0.6</jats:sub>O<jats:sub>3</jats:sub> perovskite phase and the number of active B‐site metals (Co/Fe) in the parent SCF can be maximized. This nanocomposite exhibits a remarkable OER activity in alkaline media with a small overpotentional of 294 mV at 10 mA cm<jats:sup>−2</jats:sup>. According to surface states analysis, the parent SCF perovskite remains in its pristine form under alkaline OER conditions, serving as a stable substrate, while the second spinel CF is covered by 5/8 monolayer (ML) O*, exhibiting considerable affinity toward the oxygen species involved in the OER. Analysis based on advanced OER microkinetic volcano model indicates that a 5/8 ML O* covered‐CF is the origin for the remarkable activity of this nanocomposite. The results reported here significantly advance knowledge in OER and can boost application, scale‐up and commercialisation of electrocatalytic technologies toward clean energy devices.</jats:p>
Enhanced Ion Transport Through Mesopores Engineered with Additional Adsorption of Layered Double Hydroxides Array in Alkaline Flow Batteries Peer-reviewed

Pengfei Wang, Kun Zhang, Hao Li, Jing Hu, Menglian Zheng

Small　2023/12/14

DOI： 10.1002/smll.202308791 　

ISSN： 1613-6810 1613-6829

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<jats:title>Abstract</jats:title><jats:p>Efficient mass transfer in electrodes is essential for the electrochemical processes of battery charge and discharge, especially at high rates and capacities. This study introduces a 3D electrode design featuring layered double hydroxides (LDHs) nanosheets array grown in situ on a carbon felt surface for flow batteries. The mesoporous structure and surface characteristic of LDH nanosheets, especially, the hydroxyl groups forming a unique “H‐bonding‐like” geometry with ferrous cyanide ions, facilitate efficient adsorption and ion transport. Thus, the designed LDHs electrode enables the alkaline zinc‐iron flow battery to maintain a voltage efficiency of 81.6% at an ultra‐high current density of 320 mA cm<jats:sup>−2</jats:sup>, surpassing the values reported in previous studies. The energy efficiency remains above 84% after 375 cycles at a current density of 240 mA cm<jats:sup>−2</jats:sup>. Molecular dynamics simulations verify the enhanced adsorption effect of LDH materials on active ions, thus facilitating ion transport in the battery. This study provides a novel approach to improve mass transport in electrodes for alkaline flow batteries and other energy storage devices.</jats:p>
Identifying Stable Electrocatalysts Initialized by Data Mining: Sb₂WO₆ for Oxygen Reduction Peer-reviewed

Xue Jia, Zixun Yu, Fangzhou Liu, Heng Liu, Di Zhang, Egon Campos dos Santos, Hao Zheng, Yusuke Hashimoto, Yuan Chen, Li Wei, Hao Li

Advanced Science　2023/12/07

DOI： 10.1002/advs.202305630 　

ISSN： 2198-3844

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<jats:title>Abstract</jats:title><jats:p>Data mining from computational materials database has become a popular strategy to identify unexplored catalysts. Herein, the opportunities and challenges of this strategy are analyzed by investigating a discrepancy between data mining and experiments in identifying low‐cost metal oxide (MO) electrocatalysts. Based on a search engine capable of identifying stable MOs at the pH and potentials of interest, a series of MO electrocatalysts is identified as potential candidates for various reactions. Sb<jats:sub>2</jats:sub>WO<jats:sub>6</jats:sub> attracted the attention among the identified stable MOs in acid. Based on the aqueous stability diagram, Sb<jats:sub>2</jats:sub>WO<jats:sub>6</jats:sub> is stable under oxygen reduction reaction (ORR) in acidic media but rather unstable under high‐pH ORR conditions. However, this contradicts to the subsequent experimental observation in alkaline ORR conditions. Based on the post‐catalysis characterizations, surface state analysis, and an advanced pH‐field coupled microkinetic modeling, it is found that the Sb<jats:sub>2</jats:sub>WO<jats:sub>6</jats:sub> surface will undergo electrochemical passivation under ORR potentials and form a stable and 4<jats:italic>e</jats:italic>‐ORR active surface. The results presented here suggest that though data mining is promising for exploring electrocatalysts, a refined strategy needs to be further developed by considering the electrochemistry‐induced surface stability and activity.</jats:p>
Navigating Materials Chemical Space to Discover New Battery Electrodes Using Machine Learning Peer-reviewed

Mukhtar Lawan Adam, Oyawale Adetunji Moses, Jonathan Pradana Mailoa, Chang- Yu Hsieh, Xue-Feng Yu, Hao Li, Haitao Zhao

Energy Storage Materials　2023/12

DOI： 10.1016/j.ensm.2023.103090 　

ISSN： 2405-8297
Boosting Electrochemical CO₂ Reduction via Surface Hydroxylation over Cu-Based Electrocatalysts Peer-reviewed

Congcong Li, Zhongyuan Guo, Zhongliang Liu, Tingting Zhang, Haojun Shi, Jialin Cui, Minghui Zhu, Ling Zhang, Hao Li, Huihui Li, Chunzhong Li

ACS Catalysis　2023/12/01

DOI： 10.1021/acscatal.3c02454 　

ISSN： 2155-5435
Enhancing phenanthrene hydrogenation via controllable phosphate deposition over Ni2P/Al2O3 catalysts Peer-reviewed

Jieying Jing, Zhongyuan Guo, Ze Li, Yu Chen, Hao Li, Wen-Ying Li

Chemical Engineering Science　282　119251-119251　2023/12
Publisher: Elsevier {BV}
DOI： 10.1016/j.ces.2023.119251 　

ISSN： 0009-2509
Cation‐Deficient Perovskites Greatly Enhance the Electrocatalytic Activity for Oxygen Reduction Reaction Peer-reviewed

Qun Li, Di Zhang, Jiabin Wu, Simin Dai, Heng Liu, Min Lu, Renwen Cui, Wenxi Liang, Dingsheng Wang, Pinxian Xi, Meilin Liu, Hao Li, Liang Huang

Advanced Materials　2023/11/29

DOI： 10.1002/adma.202309266 　

ISSN： 0935-9648 1521-4095

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<jats:title>Abstract</jats:title><jats:p>Many perovskite oxides (ABO<jats:sub>3</jats:sub>) are considered the most promising alternatives to noble metal catalysts for oxygen reduction reaction (ORR) due to their high intrinsic activities. However, their electrocatalytic performance is often limited by poor electrical conductivity and low specific surface area. Here we report an electrochemically induced calcium‐leaching process to greatly increase the electrochemical surface area (ECSA) of La<jats:sub>0.6</jats:sub>Ca<jats:sub>0.4</jats:sub>MnO<jats:sub>3</jats:sub> (LCMO64). The ECSA of the activated, Ca‐deficient LCMO64 is ∼33.84% higher than that of the unactivated materials, demonstrating superior electrocatalytic ORR performance to the benchmark commercial Pt/C catalyst in an alkaline solution. Theoretical analysis coupled with electrochemical surface state probing and pH‐dependent microkinetic modeling suggest that this catalyst with the identified most favorable state under ORR operating conditions reaches the <jats:italic>Sabatier</jats:italic> optimum of alkaline ORR. This reconstructed LCMO64 is among the best‐performing ORR catalysts ever reported, providing new insights into the design of advanced perovskite materials with optimal surface chemistry.</jats:p><jats:p>This article is protected by copyright. All rights reserved</jats:p>
Flower-Like Ni–Mn Bimetallic Oxide-Based Nanosheets for Enhanced Electrocatalytic Nitrogen Reduction to Ammonia Peer-reviewed

xiaoyan huang, Xiujing Xing, Wei Xiong, Hao Li

Energy & Fuels　2023/11/23

DOI： 10.1021/acs.energyfuels.3c03517 　

ISSN： 0887-0624 1520-5029
Importing Antibonding‐Orbital Occupancy through Pd‐O‐Gd Bridge Promotes Electrocatalytic Oxygen Reduction Peer-reviewed

Shuwang Ning, Meng Li, Xuan Wang, Di Zhang, Baiyu Zhang, Caikang Wang, Dongmei Sun, Yawen Tang, Hao Li, Kang Sun, Gengtao Fu

Angewandte Chemie International Edition　2023/11/09
Publisher: Wiley
DOI： 10.1002/anie.202314565 　

ISSN： 1433-7851 1521-3773

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<jats:p>The active‐site density, intrinsic activity, and durability of Pd‐based materials for oxygen reduction reaction (ORR) are critical to their application in industrial energy devices. This work constructs a series of carbon‐based rare‐earth (RE) oxides (Gd2O3, Sm2O3, Eu2O3, and CeO2) by using RE metal‐organic frameworks to tune the ORR performance of the Pd sites through the Pd‐RExOy interface interaction. Taking Pd‐Gd2O3/C as a representative, it is identified that the strong coupling between Pd and Gd2O3 induces the formation of the Pd‐O‐Gd bridge, which triggers charge redistribution of Pd and Gd2O3. The screened Pd‐Gd2O3/C exhibits impressive ORR performance with high onset potential (0.986 VRHE), half‐wave potential (0.877 VRHE), and excellent stability. Similar ORR results are also found for Pd‐Sm2O3/C, Pd‐Eu2O3/C, and Pd‐CeO2/C catalysts. Theoretical analyses reveal that the coupling between Pd and Gd2O3 promotes electron transfer through the Pd‐O‐Gd bridge, which induces the antibonding‐orbital occupancy of Pd‐*OH for the optimization of *OH adsorption in the rate‐determining step of ORR. The pH‐dependent microkinetic modeling shows that Pd‐Gd2O3 is close to the theoretical optimal activity for ORR, outperforming Pt under the same conditions. By its ascendancy in ORR, the Pd‐Gd2O3/C exhibits superior performance in Zn‐air battery as an air cathode, implying its excellent practicability.</jats:p>
Few-Atomic Zero-Valent Palladium Ensembles for Efficient Reductive Dehydrogenation and Dehalogenation Catalysis Peer-reviewed

Zhenjie Li, Zhongyuan Guo, Xinyue Wu, Xunheng Jiang, Hao Li, Jiang Xu, Kun Yang, Daohui Lin

ACS Nano　2023/11/06
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acsnano.3c07724 　

ISSN： 1936-0851 1936-086X
The CatMath: an online predictive platform for thermal + electrocatalysis Peer-reviewed

Heng Liu, Hao Zheng, Zhenhe Jia, Binghui Zhou, Yan Liu, Xuelu Chen, Yajun Feng, Li Wei, Weijie Yang, Hao Li

Frontiers of Chemical Science and Engineering　2023/10/31

DOI： 10.1007/s11705-023-2371-3 　

ISSN： 2095-0179 2095-0187

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<jats:title>Abstract</jats:title><jats:p>The catalytic volcano activity models are the quantified and visualized tools of the <jats:italic>Sabatier</jats:italic> principle for heterogeneous catalysis, which can depict the intrinsic activity optima and trends of a catalytic reaction as a function of the reaction descriptors, i.e., the bonding strengths of key reaction species. These models can be derived by microkinetic modeling and/or free energy changes in combination with the scaling relations among the reaction intermediates. Herein, we introduce the CatMath—an online platform for generating a variety of common and industrially important thermal + electrocatalysis. With the CatMath, users can request the volcano models for available reactions and analyze their materials of interests as potential catalysts. Besides, the CatMath provides the function of the online generation of Surface Pourbaix Diagram for surface state analysis under electrocatalytic conditions, which is an essential step before analyzing the activity of an electrocatalytic surface. All the model generation and analysis processes are realized by cloud computing via a user-friendly interface. </jats:p>
PCTS‐Controlled Synthesis of L1₀/L1₂‐Typed Pt‐Mn Intermetallics for Electrocatalytic Oxygen Reduction Peer-reviewed

Wei Yan, Xuan Wang, Manman Liu, Kaiyue Ma, Liqi Wang, Qicheng Liu, Caikang Wang, Xian Jiang, Hao Li, Yawen Tang, Gengtao Fu

Advanced Functional Materials　2023/10/29
Publisher: Wiley
DOI： 10.1002/adfm.202310487 　

ISSN： 1616-301X 1616-3028

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<jats:title>Abstract</jats:title><jats:p>Pt‐based intermetallics are recognized as effective catalysts for oxygen reduction reaction (ORR) in fuel cells. However, the synthesis of intermetallics often requires prolonged annealing and the effect of different crystal structures on ORR still need to be investigated. Herein, L1<jats:sub>2</jats:sub>‐Pt<jats:sub>3</jats:sub>Mn and L1<jats:sub>0</jats:sub>‐PtMn intermetallics with Pt‐skin are rapidly synthesized through an emerging periodic carbothermal shock method to investigate their ORR‐activity difference. The formation of L1<jats:sub>2</jats:sub>‐Pt<jats:sub>3</jats:sub>Mn and L1<jats:sub>0</jats:sub>‐PtMn can be well‐controlled by the Pt/Mn feeding ratio, pulse cycles, and temperature. Electrocatalytic investigations show that L1<jats:sub>2</jats:sub>‐Pt<jats:sub>3</jats:sub>Mn presents a more positive half‐wave potential (0.91 V vs RHE) and onset potential (1.02 V vs RHE) than those of L1<jats:sub>0</jats:sub>‐PtMn. The mass activity and specific activity of L1<jats:sub>2</jats:sub>‐Pt<jats:sub>3</jats:sub>Mn are respectively fourfold and threefold greater than those of L1<jats:sub>0</jats:sub>‐PtMn. Theoretical calculations indicate that the L1<jats:sub>2</jats:sub>‐Pt<jats:sub>3</jats:sub>Mn has a more substantial work function than L1<jats:sub>0</jats:sub>‐PtMn, thereby conferring L1<jats:sub>2</jats:sub>‐Pt<jats:sub>3</jats:sub>Mn with an increased electron density allocation for catalytic involvement. This electron confinement imparts L1<jats:sub>2</jats:sub>‐Pt<jats:sub>3</jats:sub>Mn with a Pt d‐band center lower than that of L1<jats:sub>0</jats:sub>‐PtMn, consequently attenuating the adsorption of strongly bonded *O intermediates during the rate‐determining step. This study not only employs a straightforward method for intermetallic preparation but also elucidates the discrepancies in ORR activity across intermetallics with distinct structures.</jats:p>
Coordination engineering for single-atom catalysts in bifunctional oxidation NO and mercury Peer-reviewed

Weijie Yang, Binghui Zhou, Liugang Chen, Ruiyang Shi, Hao Li, Xiaoshuo Liu, Zhengyang Gao

Fuel　349　128751-128751　2023/10
Publisher: Elsevier {BV}
DOI： 10.1016/j.fuel.2023.128751 　

ISSN： 0016-2361
A dynamic database of solid-state electrolyte (DDSE) picturing all-solid-state batteries Peer-reviewed

Fangling Yang, Egon Campos dos Santos, Xue Jia, Ryuhei Sato, Kazuaki Kisu, Yusuke Hashimoto, Shin-ichi Orimo, Hao Li

Nano Materials Science　2023/09
Publisher: Elsevier {BV}
DOI： 10.1016/j.nanoms.2023.08.002 　

ISSN： 2589-9651

eISSN： 2589-9651
Pd–Au–Cu Ternary Alloy Nanoparticles: Highly Tunable and Economical Nitrite Reduction Catalysts Peer-reviewed

Pranaw Kunal, Chenxu Yan, Hongyu Guo, Hao Li, Carolyn E. Brady, Michael Duncan, Xun Zhan, Charles J. Werth, Graeme Henkelman, Simon M. Humphrey

ACS Catalysis　11945-11953　2023/08/28
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acscatal.3c01676 　

ISSN： 2155-5435
Dextran: A Multifunctional and Universal Electrolyte Additive for Aqueous Zn Ion Batteries Peer-reviewed

Jing Li, Zhongyuan Guo, Jiacheng Wu, Zhi Zheng, Zixun Yu, Fangxin She, Leo Lai, Hao Li, Yuan Chen, Li Wei

Advanced Energy Materials　2023/08/13
Publisher: Wiley
DOI： 10.1002/aenm.202301743 　

ISSN： 1614-6832 1614-6840

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<jats:title>Abstract</jats:title><jats:p>The aqueous Zn ion battery (ZIB) is a potentially sustainable energy storage device. However, its performance is still far from satisfactory. Herein, it is demonstrated that a branched sugar, dextran, widely used in eyedrop products to relieve irritated eyes, is a multifunctional and universal electrolyte additive to enable high‐performance ZIBs. Experimental and theoretical results reveal that dextran has four functions: forming a surface protective layer to minimize side reactions, facilitating stepwise [Zn(H<jats:sub>2</jats:sub>O)<jats:sub>6</jats:sub>]<jats:sup>2+</jats:sup> desolvation, preferably adsorbing on Zn(0002) planes to supply desolvated Zn<jats:sup>2+</jats:sup> and homogenizing electric field. These functions are universally observed in Zn(CF<jats:sub>3</jats:sub>SO<jats:sub>3</jats:sub>)<jats:sub>2</jats:sub>, ZnSO<jats:sub>4</jats:sub>, Zn(ClO<jats:sub>4</jats:sub>)<jats:sub>2</jats:sub>, and ZnCl<jats:sub>2</jats:sub> aqueous electrolytes. As demonstrations for practical applications, Zn anodes deliver Coulombic efficiency of 99.97% after 3400 cycles in an electrolyte with 50 mg mL<jats:sup>‒1</jats:sup> of dextran and cumulative plating capacity of 3400 mAh cm<jats:sup>‒2</jats:sup> at 5 mA cm<jats:sup>‒2</jats:sup>. Zn//V<jats:sub>2</jats:sub>O<jats:sub>5</jats:sub> full cells with a low negative/positive electrode capacity ratio of 2.18 can be stably cycled over 138 cycles at 1 A g<jats:sup>‒1</jats:sup>. Pouch full cells can work under mechanical bending conditions. Zn//polyaniline full cells can cycle steadily for 3000 cycles at 0.5 A g<jats:sup>‒1</jats:sup> at −10 °C. Dextran shows excellent potential as a low‐cost and non‐toxic electrolyte additive to enable safe and reliable ZIBs.</jats:p>
Cooperative regulation of hard template and emulsion self-assembly to the synthesis of N/O co-doped mesoporous hollow carbon nanospheres for supercapacitors Peer-reviewed

Congxu Wu, Xiujing Xing, Wei Xiong, Hao Li

Diamond and Related Materials　110273-110273　2023/08
Publisher: Elsevier {BV}
DOI： 10.1016/j.diamond.2023.110273 　

ISSN： 0925-9635
Explore the Ionic Conductivity Trends on B₁₂H₁₂ Divalent Closo-Type Complex Hydride Electrolytes Peer-reviewed

Egon Campos dos Santos, Ryuhei Sato, Kazuaki Kisu, Kartik Sau, Xue Jia, Fangling Yang, Shin-ichi Orimo, Hao Li

Chemistry of Materials　35　(15)　5996-6004　2023/07/26
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acs.chemmater.3c00975 　

ISSN： 0897-4756 1520-5002

eISSN： 1520-5002
A novel synthesis of carbon foam@Fe2O3 via hydrolysis-driven emulsion polymerization for supercapacitor electrodes Peer-reviewed

Congxu Wu, Wei Xiong, Hao Li

Carbon Letters　2023/07/18
Publisher: Springer Science and Business Media {LLC}
DOI： 10.1007/s42823-023-00566-4 　

ISSN： 1976-4251 2233-4998
Why Is C–C Coupling in CO₂ Reduction Still Difficult on Dual-Atom Electrocatalysts? Peer-reviewed

Weijie Yang, Zhenhe Jia, Binghui Zhou, Liugang Chen, Xunlei Ding, Long Jiao, Huiling Zheng, Zhengyang Gao, Qiang Wang, Hao Li

ACS Catalysis　9695-9705　2023/07/10
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acscatal.3c01768 　

ISSN： 2155-5435
Modulating the Electronic Structures of Cobalt-Organic Frameworks for Efficient Electrocatalytic Oxygen Evolution Peer-reviewed

Yongchao Hao, Zhongyuan Guo, Huiya Cheng, Chenghao Yao, Shuling Cheng, Lizhi Yi, Hao Li

Journal of Colloid and Interface Science　2023/07
Publisher: Elsevier {BV}
DOI： 10.1016/j.jcis.2023.07.151 　

ISSN： 0021-9797
NO Oxidation Using H₂O₂ at a Single-Atom Iron Catalyst Peer-reviewed

Weijie Yang, Liugang Chen, Binghui Zhou, Zhenhe Jia, Xiaoshuo Liu, Yanfeng Liu, Hao Li, Zhengyang Gao

The Journal of Physical Chemistry C　2023/06/29
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acs.jpcc.3c01976 　

ISSN： 1932-7447 1932-7455
Construction of Magnetic S‐Doped CoWO₄ Composite for Efficient and Selective Recovery of Gold from Wastewater via Adsorption–Reduction Pathway Peer-reviewed

Minghu Zhao, Yuefeng Zhang, Ruijie Yang, Chen Wang, Chao Xiong, Hao Li, Rongshu Zhu, Shixing Wang, Zhiyuan Zeng

Small Structures　2023/06/27
Publisher: Wiley
DOI： 10.1002/sstr.202300039 　

ISSN： 2688-4062
Ce‐Induced Differentiated Regulation of Co Sites via Gradient Orbital Coupling for Bifunctional Water‐Splitting Reactions Peer-reviewed

Meng Li, Xuan Wang, Kun Liu, Zhuoya Zhu, Hanyu Guo, Meize Li, Han Du, Dongmei Sun, Hao Li, Kai Huang, Yawen Tang, Gengtao Fu

Advanced Energy Materials　2023/06/22
Publisher: Wiley
DOI： 10.1002/aenm.202301162 　

ISSN： 1614-6832 1614-6840
Tuning the Coordination Environment of Single‐Atom Iron Catalysts Towards Effective Nitrogen Reduction Peer-reviewed

Zhongyuan Guo, Chuangwei Liu, Chenghua Sun, Jiang Xu, Hao Li, Tianyi Wang

ChemCatChem　2023/06/13
Publisher: Wiley
DOI： 10.1002/cctc.202300669 　

ISSN： 1867-3880 1867-3899
Hydrothermal Self‐Assembly of Gold Nanoparticles Embed on Carbon Felt for Effective Nitrogen Reduction Invited Peer-reviewed

Wei Zhang, Tianyi Wang, Chuangwei Liu, Chongxiong Duan, Wei Xiong, Hao Li

Advanced Energy and Sustainability Research　2023/05/25
Publisher: Wiley
DOI： 10.1002/aesr.202300056 　

ISSN： 2699-9412
Reinforce the Co‐O Covalency via Ce(4 f )‐O(2 p )‐Co(3 d ) Gradient Orbital Coupling for High‐efficiency Oxygen Evolution Peer-reviewed

Meng Li, Xuan Wang, Kun Liu, Huamei Sun, Dongmei Sun, Kai Huang, Yawen Tang, Wei Xing, Hao Li, Gengtao Fu

Advanced Materials　2023/04/18
Publisher: Wiley
DOI： 10.1002/adma.202302462 　

ISSN： 0935-9648 1521-4095
Topological Data analysis of Ion Migration Mechanism Peer-reviewed

Ryuhei Sato, Kazuto Akagi, Shigeyuki Takagi, Kartik Sau, Kazuaki Kisu, Hao Li, Shin-ichi ORIMO

The Journal of Chemical Physics　158　(14)　144116-144116　2023/04/14
Publisher: {AIP} Publishing
DOI： 10.1063/5.0143387 　

ISSN： 0021-9606 1089-7690

eISSN： 1089-7690

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<jats:p> Topological data analysis based on persistent homology has been applied to the molecular dynamics simulation for the fast ion-conducting phase ( α-phase) of AgI to show its effectiveness on the ion migration mechanism analysis. Time-averaged persistence diagrams of α-AgI, which quantitatively record the shape and size of the ring structures in the given atomic configurations, clearly showed the emergence of the four-membered rings formed by two Ag and two I ions at high temperatures. They were identified as common structures during the Ag ion migration. The averaged potential energy change due to the deformation of the four-membered ring during Ag migration agrees well with the activation energy calculated from the conductivity Arrhenius plot. The concerted motion of two Ag ions via the four-membered ring was also successfully extracted from molecular dynamics simulations by our approach, providing new insight into the specific mechanism of the concerted motion. </jats:p>
Spin‐Selective Coupling in Mott–Schottky Er ₂ O ₃ ‐Co Boosts Electrocatalytic Oxygen Reduction Peer-reviewed

Xuan Wang, Meng Li, Pu Wang, Dongmei Sun, Linfei Ding, Hao Li, Yawen Tang, Gengtao Fu

Small Methods　2023/04/08
Publisher: Wiley
DOI： 10.1002/smtd.202300100 　

ISSN： 2366-9608
Transformation of a Ni₃N OER precatalyst in Fe-purified and Fe-unpurified alkaline media: Revealing the reason for its superior OER activity

Kenta Kawashima, RaÃºl A. MÃ¡rquez-Montes, Hao Li, Kihyun Shin, Chi L. Cao, Kobe M. Vo, Yoon Jun Son, Bryan R. Wygant, Adithya Chunangad, Duck Hyun Youn, Graeme A Henkelman, VÃctor H. Ramos-SÃ¡nchez, Charles B Mullins

2023/04/07
Publisher: American Chemical Society (ACS)
DOI： 10.1021/scimeetings.3c00005 　
The role of single-boron of N-doped graphene for effective nitrogen reduction Peer-reviewed

Chuangwei Liu, Haoren Zheng, Tianyi Wang, Zhongyuan Guo, Fangyuan Zhu, Hongbo Xie, Gaowu Qin, Hao Li, Song Li

Journal of Materials Science & Technology　2023/04
Publisher: Elsevier {BV}
DOI： 10.1016/j.jmst.2023.03.033 　

ISSN： 1005-0302
The Surface States of Transition Metal X-ides under Electrocatalytic Conditions Invited Peer-reviewed

Heng Liu, Xue Jia, Ang Cao, Li Wei, Carmine D'Agostino, Hao Li

The Journal of Chemical Physics　2023/03/07
Publisher: {AIP} Publishing
DOI： 10.1063/5.0147123 　

ISSN： 0021-9606 1089-7690

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<jats:p> Due to the conversion equilibrium between solvent and H- and O-containing adsorbates, the true surface state of a catalyst under a particular electrochemical condition is often overlooked in electrocatalysis research. Herein, by using surface Pourbaix analysis, we show that many electrocatalytically active transition metal X-ides ( e.g., oxides, nitrides, carbides, and hydroxides) tend to possess the surface states different from their pristine stoichiometric forms under the pH and potential of interests due to water dissociation or generation. Herein, summarizing the density functional theory calculated surface Pourbaix diagrams of fourteen conditionally stable transition metal X-ide materials, we found that some of these surfaces tend to be covered by O-containing adsorbates at a moderate or high potential, while vacancies or H-covered surfaces may form at a low potential. These results suggest the possibility of poisoning or creation of surface sites beyond the pristine surface, implying that the surface state under reaction conditions (pH and potentials) needs to be considered before the identification and analysis of the active sites of a transition metal X-ide catalyst. In addition, we provide an explanation of the observed theory and experiment discrepancy that some transition metal X-ides are "more stable in experiment than in theory". Based on our findings, we conclude that analyzing the surface state of transition metal X-ide electrocatalysts by theoretical calculations ( e.g., surface Pourbaix diagram analysis), in-situ/ operando and post-reaction experiments are indispensable to accurately understanding the catalytic mechanisms. </jats:p>
Design of Molecular M-N-C Dual-Atom Catalysts for Nitrogen Reduction Starting from Surface State Analysis Peer-reviewed

Yuefeng Zhang, Zixun Yu, Fangxin She, Li Wei, Zhiyuan Zeng, Hao Li

Journal of Colloid and Interface Science　2023/03
Publisher: Elsevier {BV}
DOI： 10.1016/j.jcis.2023.03.033 　

ISSN： 0021-9797
Surface states of dual-atom catalysts should be considered for analysis of electrocatalytic activity Peer-reviewed

Weijie Yang, Zhenhe Jia, Binghui Zhou, Li Wei, Zhengyang Gao, Hao Li

Communications Chemistry　6　(1)　2023/01/06
Publisher: Springer Science and Business Media {LLC}
DOI： 10.1038/s42004-022-00810-4 　

ISSN： 2399-3669

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<jats:title>Abstract</jats:title><jats:p>Experimentally well-characterized dual-atom catalysts (DACs), where two adjacent metal atoms are stably anchored on carbon defects, have shown some clear advantages in electrocatalysis compared to conventional catalysts and emerging single-atom catalysts. However, most previous theoretical studies directly used a pristine dual-atom site to analyze the electrocatalytic activity of a DAC. Herein, by analyzing 8 homonuclear and 64 heteronuclear DACs structures with ab initio calculations, our derived surface Pourbaix diagrams show that the surface states of DACs generally differ from a pristine surface at electrocatalytic operating conditions. This phenomenon suggests that the surface state of a DAC should be considered before analyzing the catalytic activity in electrocatalysis, while the electrochemistry-driven pre-adsorbed molecules generated from the liquid phase may either change the electronic properties or even block the active site of DACs. Based on these results, we provide a critical comment to the catalyst community: before analyzing the electrocatalytic activity of a DAC, its surface state should be analyzed beforehand.</jats:p>
Electrochemically Engineered Domain: Nickel–Hydroxide/Nickel Nitride Composite for Alkaline HER Electrocatalysis Peer-reviewed

Chikaodili Emmanuel Chukwuneke, Kenta Kawashima, Hao Li, Raul A. Marquez, Yoon Jun Son, Lettie A Smith, Hugo Celio, Graeme Henkelman, Charles Mullins

Journal of Materials Chemistry A　2023

DOI： 10.1039/d3ta06408e 　

ISSN： 2050-7488 2050-7496

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<jats:p>Boosting hydrogen evolution reaction (HER) performance in alkaline media has been a topic of interest in a world that continuously strives for cleaner energy conversion systems. The paucity of protons...</jats:p>
A simple hydrothermal synthesis of oxygen vacancy-rich MnMoO4 rod-like materials and its highly efficient electrocatalytic nitrogen reduction Peer-reviewed

Huhu Yin, Xiujing Xing, Wei Zhang, Jin Li, Wei Xiong, Hao Li

Dalton Transactions　2023
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d3dt03018k 　

ISSN： 1477-9226 1477-9234

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<jats:p>Electrocatalytic nitrogen reduction (NRR) for artificial ammonia synthesis under ambient conditions is considered a promising alternative to the traditional Haber-Bosch process. However, it still faces multiple challenges such as the...</jats:p>
Identifying Hexagonal 2D Planar Electrocatalysts with Strong OCHO* Binding for Selective CO2 Reduction Peer-reviewed

Yuefeng Zhang, Tianyi Wang, Fei Wang, Huiling Zheng, Zhiyuan Zeng, Hao Li

Journal of Materials Chemistry A　2023
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d3ta04714h 　

ISSN： 2050-7488 2050-7496

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<jats:p>The efficient electrochemical conversion of carbon dioxide (CO2) into beneficial fuels and feedstocks underpins an economically profitable strategy to foster carbon neutrality and meet the burgeoning energy demand. However, finding...</jats:p>
Constructing Fe2O3 Nanoparticles in Nitrogen-doped Carbon Materials to Enhance the Electrochemical Sensing Performance of Pb2+ and Cd2+ Peer-reviewed

Shiya Wu, Renliang Lyu, Wei Xiong, Xiujing Xing, Hao Li

Dalton Transactions　2023
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d3dt01664a 　

ISSN： 1477-9226 1477-9234

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<jats:p>N-doped carbon material is known for its high conductivity, rich N content, and high adsorption activity. When combined with Fe2O3 to form nanocomposites, it can improve the conductivity of Fe2O3...</jats:p>
Effects of Intermetal Distance on the Electrochemistry-induced Surface Coverage of M–N–C Dual-Atom Catalysts Invited Peer-reviewed

Weijie Yang, Zhenhe Jia, Liugang Chen, Binghui Zhou, Di Zhang, Yulan Han, Zhengyang Gao, Hao Li

Chemical Communications　2023
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d3cc03208f 　

ISSN： 1359-7345 1364-548X

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<jats:p>The often-overlooked electrocatalytic bridge-site poisoning of the emerging dual-atom catalysts (DACs) has aroused board concerns very recently. Herein, we identified a significant change in the electrochemistry-induced surface coverages of DACs...</jats:p>
Origin of the Superior Oxygen Reduction Activity of Zirconium Nitride in Alkaline Media Peer-reviewed

Heng Liu, Di Zhang, Stuart Holmes, Carmine D'Agostino, Hao Li

Chemical Science　2023
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d3sc01827j 　

ISSN： 2041-6520 2041-6539

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<jats:p>The anion exchange membrane fuel cell (AEMFC), which can operate in alkaline media, paves a promising avenue for the broad application of earth-abundant element based catalysts. Recent pioneering studies found...</jats:p>
Efficient Asymmetrical Silicon-Metal Dimer Electrocatalysts for Nitrogen Reduction Reaction Peer-reviewed

Chuangwei Liu, Haoren Zheng, Tianyi Wang, Xiaoli Zhang, Zhongyuan Guo, Hao Li

Physical Chemistry Chemical Physics　2023
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d2cp05959b 　

ISSN： 1463-9076 1463-9084

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<jats:p>Electrocatalytic nitrogen reduction reaction (ENRR) has been regarded as an eco-friendly and feasible substitute for the Haber-Bosch method. Identifying effective catalysts for ENRR is an extremely important prerequisite but challenging....</jats:p>
Opportunities and Challenges in Aqueous Nitrate and Nitrite Reduction beyond Electrocatalysis Invited Peer-reviewed

Guanling Yang, Pengfei Zhou, Jinsheng Liang, Hao Li, Fei Wang

Inorganic Chemistry Frontiers　2023
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d3qi00148b 　

ISSN： 2052-1553

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<jats:p>Nitrate (NO3-) and nitrite (NO2-) ions are common health-threatening contaminants in water. To reduce nitrate and nitrite, catalytic thermal reduction using molecular hydrogen as the reducing agent is a strategy...</jats:p>
Design of Single-Atom Catalysts for Hg⁰ Oxidation Using H₂O₂ Peer-reviewed

Weijie Yang, Xuelu Chen, Liugang Chen, Yajun Feng, Chongchong Wu, Xunlei Ding, Zhengyang Gao, Yanfeng Liu, Hao Li

The Journal of Physical Chemistry C　2022/12/12
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acs.jpcc.2c06266 　

ISSN： 1932-7447 1932-7455
Interface Co‐Assembly Synthesis of Magnetic Fe ₃ O ₄ @mesoporous Carbon for Efficient Electrochemical Detection of Hg(II) and Pb(II) Peer-reviewed

Yuzhi Liu, Shiya Wu, Wei Xiong, Hao Li

Advanced Materials Interfaces　2201631-2201631　2022/12/03
Publisher: Wiley
DOI： 10.1002/admi.202201631 　

ISSN： 2196-7350
N-doped LaPO4: An effective Pt-free catalyst for electrocatalytic oxygen reduction Peer-reviewed

Ruopeng Zhao, Ziheng Chen, Qinghua Li, Xuan Wang, Yawen Tang, Gengtao Fu, Hao Li, Jong-Min Lee, Shaoming Huang

Chem Catalysis　2022/12
Publisher: Elsevier {BV}
DOI： 10.1016/j.checat.2022.11.008 　

ISSN： 2667-1093
Understanding Trends in the NO Oxidation Activity of Single‐Atom Catalysts Peer-reviewed

Weijie Yang, Yajun Feng, Xuelu Chen, Chongchong Wu, Fei Wang, Zhengyang Gao, Yanfeng Liu, Xunlei Ding, Hao Li

Journal of Environmental Chemical Engineering　10　(6)　108744-108744　2022/12
Publisher: Elsevier {BV}
DOI： 10.1016/j.jece.2022.108744 　

ISSN： 2213-3437
Efficient and stable noble-metal-free catalyst for acidic water oxidation Peer-reviewed

Sanjiang Pan, Hao Li, Dan Liu, Rui Huang, Xuelei Pan, Dan Ren, Jun Li, Mohsen Shakouri, Qixing Zhang, Manjing Wang, Changchun Wei, Liqiang Mai, Bo Zhang, Ying Zhao, Zhenbin Wang, Michael Graetzel, Xiaodan Zhang

Nature Communications　13　(1)　2022/12
Publisher: Springer Science and Business Media {LLC}
DOI： 10.1038/s41467-022-30064-6 　

ISSN： 2041-1723

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<jats:title>Abstract</jats:title><jats:p>Developing non-noble catalysts with superior activity and durability for oxygen evolution reaction (OER) in acidic media is paramount for hydrogen production from water. Still, challenges remain due to the inadequate activity and stability of the OER catalyst. Here, we report a cost-effective and stable manganese oxybromide (Mn<jats:sub>7.5</jats:sub>O<jats:sub>10</jats:sub>Br<jats:sub>3</jats:sub>) catalyst exhibiting an excellent OER activity in acidic electrolytes, with an overpotential of as low as 295 ± 5 mV at a current density of 10 mA cm<jats:sup>−2</jats:sup>. Mn<jats:sub>7.5</jats:sub>O<jats:sub>10</jats:sub>Br<jats:sub>3</jats:sub> maintains good stability under operating conditions for at least 500 h. In situ Raman spectroscopy, X ray absorption near edge spectroscopy, and density functional theory calculations confirm that a self-oxidized surface with enhanced electronic transmission capacity forms on Mn<jats:sub>7.5</jats:sub>O<jats:sub>10</jats:sub>Br<jats:sub>3</jats:sub> and is responsible for both the high catalytic activity and long-term stability during catalysis. The development of Mn<jats:sub>7.5</jats:sub>O<jats:sub>10</jats:sub>Br<jats:sub>3</jats:sub> as an OER catalyst provides crucial insights into the design of non-noble metal electrocatalysts for water oxidation.</jats:p>
A spin promotion effect in catalytic ammonia synthesis Peer-reviewed

Ang Cao, Vanessa J. Bukas, Vahid Shadravan, Zhenbin Wang, Hao Li, Jakob Kibsgaard, Ib Chorkendorff, Jens K. N{\o}rskov

Nature Communications　13　(1)　2022/12
Publisher: Springer Science and Business Media {LLC}
DOI： 10.1038/s41467-022-30034-y 　

ISSN： 2041-1723

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<jats:title>Abstract</jats:title><jats:p>The need for efficient ammonia synthesis is as urgent as ever. Over the past two decades, many attempts to find new catalysts for ammonia synthesis at mild conditions have been reported and, in particular, many new promoters of the catalytic rate have been introduced beyond the traditional K and Cs oxides. Herein, we provide an overview of recent experimental results for non-traditional promoters and develop a comprehensive model to explain how they work. The model has two components. First, we establish what is the most likely structure of the active sites in the presence of the different promoters. We then show that there are two effects dictating the catalytic activity. One is an electrostatic interaction between the adsorbed promoter and the N-N dissociation transition state. In addition, we identify a new promoter effect for magnetic catalysts giving rise to an anomalously large lowering of the activation energy opening the possibility of finding new ammonia synthesis catalysts.</jats:p>
Improving the Oxygen Evolution Activity of Layered Double‐Hydroxide via Erbium‐Induced Electronic Engineering Peer-reviewed

Yu Zhu, Xuan Wang, Xiaoheng Zhu, Zixin Wu, Dongsheng Zhao, Fei Wang, Dongmei Sun, Yawen Tang, Hao Li, Gengtao Fu

Small　2206531-2206531　2022/11/29
Publisher: Wiley
DOI： 10.1002/smll.202206531 　

ISSN： 1613-6810 1613-6829
Challenges and Opportunities of Transition Metal Oxides as Electrocatalysts Invited Peer-reviewed

Wei Xiong, Huhu Yin, Tianxing Wu, Hao Li

Chemistry – A European Journal　2022/11/13
Publisher: Wiley
DOI： 10.1002/chem.202202872 　

ISSN： 0947-6539 1521-3765
Bottom-to-Up Synthesis of Functional Carbon Nitride Polymer: Design Principles, Controlled Synthesis and Applications Peer-reviewed

Yunxiong Zeng, Xingyu Zhan, Hao Li, Xingyu Xiong, Bo Hong, Yingchun Xia, Yangbin Ding, Xinqing Wang

European Polymer Journal　111734-111734　2022/11
Publisher: Elsevier {BV}
DOI： 10.1016/j.eurpolymj.2022.111734 　

ISSN： 0014-3057
Insights into the Fe oxidation state of sphere-like Fe2O3 nanoparticles for simultaneous Pb2+ and Cu2+ detection Peer-reviewed

Shiya Wu, Wei Xiong, Hao Li

Journal of Alloys and Compounds　167863-167863　2022/11
Publisher: Elsevier {BV}
DOI： 10.1016/j.jallcom.2022.167863 　

ISSN： 0925-8388
Coordination Engineering of Single‐Atom Iron Catalysts for Oxygen Evolution Reaction Peer-reviewed

Weijie Yang, Binghui Zhou, Zhenhe Jia, Chongchong Wu, Li Wei, Zhengyang Gao, Hao Li

ChemCatChem　2022/10/26
Publisher: Wiley
DOI： 10.1002/cctc.202201016 　

ISSN： 1867-3880 1867-3899
A WS2/sepiolite composite with highly dispersed WS2 nanosheets for photocatalytic wastewater treatment Peer-reviewed

Xinlei Xie, Yulei Wang, Ming Hao, Penji Yan, Jinsheng Liang, Dongxu Wang, Hao Li, Fei Wang

Applied Clay Science　228　106576-106576　2022/10
Publisher: Elsevier {BV}
DOI： 10.1016/j.clay.2022.106576 　

ISSN： 0169-1317
Boosting Electrocatalytic Reduction of CO ₂ to HCOOH on Ni Single Atom Anchored WTe ₂ Monolayer Invited Peer-reviewed

Yuefeng Zhang, Ruijie Yang, Hao Li, Zhiyuan Zeng

Small　2203759-2203759　2022/09/19
Publisher: Wiley
DOI： 10.1002/smll.202203759 　

ISSN： 1613-6810 1613-6829
A simple fabrication of mineral supported Ni-NiAl2O4 nanocomposites with a novel transition layer Peer-reviewed

Xiaohan Xu, Yulei Wang, Ming Hao, Jiaxuan Bai, Baizeng Fang, Jinsheng Liang, Peizhang Gao, Youpeng Ding, Hao Li, Fei Wang

Materials Characterization　112194-112194　2022/08
Publisher: Elsevier {BV}
DOI： 10.1016/j.matchar.2022.112194 　

ISSN： 1044-5803
d-Band Center Optimization of Iron Carbide via Cr Substitution for Enhanced Alkaline Hydrogen Evolution Peer-reviewed

Yu Zhang, Yuefeng Zhang, Bin Tian, Hao Li, Zhiyuan Zeng, Derek Ho

Materials Today Energy　101133-101133　2022/08
Publisher: Elsevier {BV}
DOI： 10.1016/j.mtener.2022.101133 　

ISSN： 2468-6069
Design strategy of bifunctional catalysts for CO oxidation Peer-reviewed

Yulu Liu, Chenghua Xu, Wanglai Cen, Hao Li

Fuel　320　123909-123909　2022/07
Publisher: Elsevier {BV}
DOI： 10.1016/j.fuel.2022.123909 　

ISSN： 0016-2361
Rare‐Earth Single‐Atom Catalysts: A New Frontier in Photo/Electrocatalysis Peer-reviewed

Xuan Wang, Yu Zhu, Hao Li, Jong-Min Lee, Yawen Tang, Gengtao Fu

Small Methods　2200413-2200413　2022/06/25
Publisher: Wiley
DOI： 10.1002/smtd.202200413 　

ISSN： 2366-9608
Layer structured materials for ambient nitrogen fixation Peer-reviewed

Yang Fu, Yuan Liao, Peng Li, Hui Li, Shuaiyu Jiang, Hongwei Huang, Wenping Sun, Tianyan Li, Hai Yu, Kangkang Li, Hao Li, Baohua Jia, Tianyi Ma

Coordination Chemistry Reviews　460　214468-214468　2022/06
Publisher: Elsevier {BV}
DOI： 10.1016/j.ccr.2022.214468 　

ISSN： 0010-8545
Integrating Covalent Organic Framework with Transition Metal Phosphide for Noble‐Metal‐Free Visible‐Light‐Driven Photocatalytic H ₂ Evolution Peer-reviewed

Ge Yan, Xiaodong Sun, Kailai Zhang, Yu Zhang, Hui Li, Yuhai Dou, Ding Yuan, Hongwei Huang, Baohua Jia, Hao Li, Tianyi Ma

Small　2201340-2201340　2022/05/25
Publisher: Wiley
DOI： 10.1002/smll.202201340 　

ISSN： 1613-6810 1613-6829
Transient Solid‐State Laser Activation of Indium for High‐Performance Reduction of CO ₂ to Formate Peer-reviewed

Weihua Guo, Yuefeng Zhang, Jianjun Su, Yun Song, Libei Huang, Le Cheng, Xiaohu Cao, Yubing Dou, Yangbo Ma, Chenyan Ma, He Zhu, Tingting Zheng, Zhaoyu Wang, Hao Li, Zhanxi Fan, Qi Liu, Zhiyuan Zeng, Juncai Dong, Chuan Xia, Ben Zhong Tang, Ruquan Ye

Small　2201311-2201311　2022/05/13
Publisher: Wiley
DOI： 10.1002/smll.202201311 　

ISSN： 1613-6810 1613-6829
Electrocatalytic ammonia synthesis catalyzed by mesoporous nickel oxide nanosheets loaded with Pt nanoparticles Invited Peer-reviewed

Wei Xiong, Min Zhou, Hao Li, Zhao Ding, Da Zhang, Yaokang Lv

Chinese Journal of Catalysis　43　(5)　1371-1378　2022/05
Publisher: Elsevier {BV}
DOI： 10.1016/s1872-2067(21)63877-9 　

ISSN： 1872-2067
Gold boosts nitrate reduction and deactivation resistance to indium-promoted palladium catalysts Peer-reviewed

Sujin Guo, Hao Li, Kimberly N. Heck, Xinying Luan, Wenhua Guo, Graeme Henkelman, Michael S. Wong

Applied Catalysis B: Environmental　305　121048-121048　2022/05
Publisher: Elsevier {BV}
DOI： 10.1016/j.apcatb.2021.121048 　

ISSN： 0926-3373
Direct in situ vertical growth of interlaced mesoporous NiO nanosheets on carbon felt for electrocatalytic ammonia synthesis Peer-reviewed

Wei Xiong, Min Zhou, Xiaoyan Huang, Weijie Yang, Da Zhang, Yaokang Lv, Hao Li

Chemistry – A European Journal　2022/04/12
Publisher: Wiley
DOI： 10.1002/chem.202200779 　

ISSN： 0947-6539 1521-3765
Dynamic active sites on plasma engraved Ni hydroxide for enhanced electro-catalytic urea oxidation Peer-reviewed

Dan Li, Yuefeng Zhang, Xiaomin Zhou, Chao Huang, Ying Wen, Liangliang Liu, Qingwei Li, Yue Xu, Yuzheng Wu, Qingdong Ruan, Yinghe Ma, Fangyu Xiong, Dezhi Xiao, Pei Liu, Guomin Wang, Babak Mehrjou, Bin Wang, Hao Li, Rongsheng Chen, Hongwei Ni, Zhiyuan Zeng, Paul K. Chu

Journal of Energy Chemistry　2022/04
Publisher: Elsevier {BV}
DOI： 10.1016/j.jechem.2022.03.040 　

ISSN： 2095-4956
Three‐In‐One Alkylamine‐Tuned MoO _x for Lab‐Scale to Real‐Life Aqueous Supercapacitors Peer-reviewed

Xu Han, Chongchong Wu, Hao Li, Yusheng Zhang, Wenping Sun, Baohua Jia, Ian D. Gates, Zi-Hang Huang, Tianyi Ma

Advanced Functional Materials　2113209-2113209　2022/03/08
Publisher: Wiley
DOI： 10.1002/adfm.202113209 　

ISSN： 1616-301X 1616-3028
Opportunities and Challenges in Electrolytic Propylene Epoxidation Peer-reviewed

Hao Li, Christina Susan Abraham, Megha Anand, Ang Cao, Jens K. N{\o}rskov

The Journal of Physical Chemistry Letters　2057-2063　2022/02/25
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acs.jpclett.2c00257 　

ISSN： 1948-7185
Exploring the Effects of Ionic Defects on the Stability of CsPbI ₃ with a Deep Learning Potential Peer-reviewed

Weijie Yang, Jiajia Li, Xuelu Chen, Yajun Feng, Chongchong Wu, Ian D. Gates, Zhengyang Gao, Xunlei Ding, Jianxi Yao, Hao Li

ChemPhysChem　2022/02/23
Publisher: Wiley
DOI： 10.1002/cphc.202100841 　

ISSN： 1439-4235 1439-7641
Stability and Activity of Cobalt Antimonate for Oxygen Reduction in Strong Acid Peer-reviewed

Lan Zhou, Hao Li, Yungchieh Lai, Matthias Richter, Kevin Kan, Joel A. Haber, Sara Kelly, Zhenbin Wang, Yubing Lu, R. Soyoung Kim, Xiang Li, Junko Yano, Jens K. N{\o}rskov, John, M. Gregoire

ACS Energy Letters　993-1000　2022/02/16
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acsenergylett.1c02673 　

ISSN： 2380-8195
Heterogeneous molecular Co–N–C catalysts for efficient electrochemical H2O2 synthesis Peer-reviewed

Chang Liu, Zixun Yu, Fangxin She, Jiaxiang Chen, Fangzhou Liu, Jiangtao Qu, Julie M. Cairney, Chongchong Wu, Kailong Liu, Weijie Yang, Huiling Zheng, Yuan Chen, Hao Li, Li Wei

Energy & Environmental Science　2022
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d2ee02734h 　

ISSN： 1754-5692 1754-5706

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<jats:p>Heterogeneous molecular catalysts built from β-substituted cobalt porphyrins and carbon nanotubes afford tunable activity for H<jats:sub>2</jats:sub>O<jats:sub>2</jats:sub> synthesis <jats:italic>via</jats:italic> the two-electron transfer oxygen reduction reaction.</jats:p>
The “Burst Effect” of Hydrogen Desorption in MgH2 Dehydrogenation Peer-reviewed

Shuai Dong, Chaoqun Li, Jinhui Wang, Hao Liu, Zhao Ding, Zhengyang Gao, Weijie Yang, Wei Lv, Li Wei, Ying Wu, Hao Li

Journal of Materials Chemistry A　2022
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d2ta06458h 　

ISSN： 2050-7488 2050-7496

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<jats:p>Magnesium hydride (MgH2) is a promising material for solid hydrogen storage due to its superior hydrogen storage capacity. However, its commercial application is inhibited by the sluggish dehydrogenation kinetics resulting...</jats:p>
New challenges in oxygen reduction catalysis: a consortium retrospective to inform future research Peer-reviewed

Michaela Burke Stevens, Megha Anand, Melissa Ellen Kreider, Eliza K Price, José Andres, Zamora Zeledón, Liang Wang, Jiayu Peng, Hao Li, John Gregoire, Jens Strabo Hummelshøj, Thomas Jaramillo, Hongfei Jia, Jens Kehlet Norskov, Yang Shao-Horn, Brian Storey, Yuriy Roman-Leshkov, Santosh Karthik Suram, Steven Bartholomew Torrisi, Joseph Harold Montoya

Energy & Environmental Science　2022
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d2ee01333a 　

ISSN： 1754-5692 1754-5706

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<jats:p>In this perspective, we highlight results of a research consortium devoted to advancing understanding of oxygen reduction reaction (ORR) catalysis as a means to inform fuel cell science. We demonstrate...</jats:p>
MgH2/Single-Atom Heterojunctions: Effective Hydrogen Storage Materials with Facile Dehydrogenation Invited Peer-reviewed

Shuai Dong, Chaoqun Li, Erfei Lv, Jinhui Wang, Hao Liu, Zhengyang Gao, Wei Xiong, Zhao Ding, Weijie Yang, Hao Li

Journal of Materials Chemistry A　2022
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d2ta02111k 　

ISSN： 2050-7488 2050-7496

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<jats:p>Magnesium hydride (MgH2) is considered as a promising solid-state hydrogen storage material due to its high hydrogen storage mass density and environmental friendliness. However, its sluggish dehydrogenation kinetics are still...</jats:p>
Understanding Trends in the Mercury Oxidation Activity of Single-Atom Catalysts Peer-reviewed

Weijie Yang, Xuelu Chen, Yajun Feng, Fei Wang, Zhengyang Gao, Yanfeng Liu, Xun-Lei Ding, Hao Li

Environmental Science: Nano　2022
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d2en00286h 　

ISSN： 2051-8153 2051-8161

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<jats:p>Mercury pollutants emitted from coal-fired power plants are recognized as a global environmental problem. Rapid and sustainable catalytic oxidation of elemental mercury (Hg0) to oxidized mercury (Hg2+) is an essential...</jats:p>
Design of 3d Transition Metal Anchored B5N3 Catalysts for Electrochemical CO2 Reduction to Methane Peer-reviewed

Yuefeng Zhang, Zhiyuan Zeng, Hao Li

Journal of Materials Chemistry A　2022
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d2ta00941b 　

ISSN： 2050-7488 2050-7496

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<jats:p>Carbon dioxide (CO2) reduction to value-added fuels and chemicals by making full use of the electricity generated from clean energy is promising to address environmental pollution and the energy crisis....</jats:p>
Tracking the redox reaction-induced reconstruction of NiAu nanoparticles via environmental scanning transmission electron microscopy Peer-reviewed

Ming Hao, Hao Li, Wei Liu, Tianyi Ma, Jinsheng Liang, Kai Sun, Hiroaki Matsumoto, Fei Wang

Nanoscale　2022
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d1nr07188b 　

ISSN： 2040-3364 2040-3372

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<jats:p> <jats:italic>In situ</jats:italic> electron microscopy discloses atmosphere-dependent reconstruction of NiAu catalyst. The oxidation converts Ni–Au dumbbell into Ni@Au@NiO, while Ni@NiAu alloy forms under H<jats:sub>2</jats:sub> reduction and exhibits better activity towards CO–NO reaction.</jats:p>
Iminodiacetonitrile induce-synthesis of two-dimensional PdNi/Ni@carbon nanosheets with uniform dispersion and strong interface bonding as an effective bifunctional eletrocatalyst in air-cathode Peer-reviewed

Zhijuan Li, Hao Li, Meng Li, Jinrui Hu, Yuanyuan Liu, Dongmei Sun, Gengtao Fu, Yawen Tang

Energy Storage Materials　42　118-128　2021/11
Publisher: Elsevier {BV}
DOI： 10.1016/j.ensm.2021.07.027 　

ISSN： 2405-8297
Understanding Trends in Ethylene Epoxidation on Group IB Metals Peer-reviewed

Hao Li, Ang Cao, Jens K. N{\o}rskov

ACS Catalysis　12052-12057　2021/09/14
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acscatal.1c03094 　

ISSN： 2155-5435
New insights on CO and CO2 hydrogenation for methanol synthesis: The key role of adsorbate-adsorbate interactions on Cu and the highly active MgO-Cu interface Peer-reviewed

Ang Cao, Zhenbin Wang, Hao Li, Ahmed O. Elnabawy, Jens K. N{\o}rskov

Journal of Catalysis　400　325-331　2021/08
Publisher: Elsevier {BV}
DOI： 10.1016/j.jcat.2021.06.020 　

ISSN： 0021-9517
Factors that influence hydrogen binding at metal-atop sites Peer-reviewed

Huiling Zheng, Hao Li, Long Luo, Zhen Zhao, Graeme Henkelman

The Journal of Chemical Physics　155　(2)　024703-024703　2021/07/14
Publisher: {AIP} Publishing
DOI： 10.1063/5.0056774 　

ISSN： 0021-9606 1089-7690
Calculations of Hydrogen Associative Desorption on Mono- and Bimetallic Catalysts Peer-reviewed

Huiling Zheng, Hao Li, Weiyu Song, Zhen Zhao, Graeme Henkelman

The Journal of Physical Chemistry C　125　(22)　12028-12037　2021/06/10
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acs.jpcc.1c03466 　

ISSN： 1932-7447 1932-7455
Sulfidized Nanoscale Zero-Valent Iron: Tuning the Properties of This Complex Material for Efficient Groundwater Remediation Invited Peer-reviewed

Jiang Xu, Hao Li, Gregory V. Lowry

Accounts of Materials Research　2021/06/01
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/accountsmr.1c00037 　

ISSN： 2643-6728
Analysis of the limitations in the oxygen reduction activity of transition metal oxide surfaces Peer-reviewed

Hao Li, Sara Kelly, Dan Guevarra, Zhenbin Wang, Yu Wang, Joel A. Haber, Megha Anand, G. T., Kasun Kalhara Gunasooriya, Christina Susan Abraham, Sudarshan Vijay, John, M. Gregoire, Jens K. N{\o}rskov

Nature Catalysis　2021/05/24
Publisher: Springer Science and Business Media {LLC}
DOI： 10.1038/s41929-021-00618-w 　

ISSN： 2520-1158
Higher photocatalytic removal of organic pollutants using pangolin-like composites made of 3–4 atomic layers of MoS2 nanosheets deposited on tourmaline Peer-reviewed

Ming Hao, Hao Li, Li Cui, Wei Liu, Baizeng Fang, Jinsheng Liang, Xinlei Xie, Dongxu Wang, Fei Wang

Environmental Chemistry Letters　2021/05/04
Publisher: Springer Science and Business Media {LLC}
DOI： 10.1007/s10311-021-01235-6 　

ISSN： 1610-3653 1610-3661
3d Transition‐Metal‐Mediated Columbite Nanocatalysts for Decentralized Electrosynthesis of Hydrogen Peroxide Peer-reviewed

Chang Liu, Hao Li, Junsheng Chen, Zixun Yu, Qiang Ru, Shuzhou Li, Graeme Henkelman, Li Wei, Yuan Chen

Small　17　(13)　2007249-2007249　2021/04
Publisher: Wiley
DOI： 10.1002/smll.202007249 　

ISSN： 1613-6810 1613-6829
An electro-activated bimetallic zinc-nickel hydroxide cathode for supercapacitor with super-long 140,000 cycle durability Peer-reviewed

Zi-Hang Huang, Fang-Fang Sun, Zhong-Yong Yuan, Wenping Sun, Baohua Jia, Hui Li, Hao Li, Tianyi Ma

Nano Energy　82　105727-105727　2021/04
Publisher: Elsevier {BV}
DOI： 10.1016/j.nanoen.2020.105727 　

ISSN： 2211-2855
Li–Zn Overlayer to Facilitate Uniform Lithium Deposition for Lithium Metal Batteries Peer-reviewed

Qiulin Chen, Hao Li, Melissa L. Meyerson, Rodrigo Rodriguez, Kenta Kawashima, Jason A. Weeks, Hohyun Sun, Qingshui Xie, Jie Lin, Graeme Henkelman, Adam Heller, Dong-Liang Peng, C. Buddie Mullins

ACS Applied Materials & Interfaces　13　(8)　9985-9993　2021/03/03
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acsami.0c21195 　

ISSN： 1944-8244 1944-8252

eISSN： 1944-8252
Co–Fe–Cr (oxy)Hydroxides as Efficient Oxygen Evolution Reaction Catalysts Peer-reviewed

Junsheng Chen, Hao Li, Shuangming Chen, Jingyuan Fei, Chang Liu, Zixun Yu, Kihyun Shin, Zongwen Liu, Li Song, Graeme Henkelman, Li Wei, Yuan Chen

Advanced Energy Materials　11　(11)　2003412-2003412　2021/03
Publisher: Wiley
DOI： 10.1002/aenm.202003412 　

ISSN： 1614-6832 1614-6840
One-Dimensional van der Waals Heterostructures as Efficient Metal-Free Oxygen Electrocatalysts Peer-reviewed

Chang Liu, Fei Liu, Hao Li, Junsheng Chen, Jingyuan Fei, Zixun Yu, Ziwen Yuan, Chaojun Wang, Huiling Zheng, Zongwen Liu, Meiying Xu, Graeme Henkelman, Li Wei, Yuan Chen

ACS Nano　15　(2)　3309-3319　2021/02/23
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acsnano.0c10242 　

ISSN： 1936-0851 1936-086X
Unveiling the Role of Sulfur in Rapid Defluorination of Florfenicol by Sulfidized Nanoscale Zero-Valent Iron in Water under Ambient Conditions Peer-reviewed

Zhen Cao, Hao Li, Gregory V. Lowry, Xiaoyang Shi, Xiangcheng Pan, Xinhua Xu, Graeme Henkelman, Jiang Xu

Environmental Science & Technology　55　(4)　2628-2638　2021/02/16
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acs.est.0c07319 　

ISSN： 0013-936X 1520-5851
Relations between Surface Oxygen Vacancies and Activity of Methanol Formation from CO2 Hydrogenation over In2O3 Surfaces Peer-reviewed

Ang Cao, Zhenbin Wang, Hao Li, Jens K. N{\o}rskov

ACS Catalysis　11　(3)　1780-1786　2021/02/05
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acscatal.0c05046 　

ISSN： 2155-5435
Properties and reactivity of sulfidized nanoscale zero-valent iron prepared with different borohydride amounts Peer-reviewed

Zhen Cao, Hao Li, Shuangyu Zhang, Yunxuan Hu, Jiang Xu, Xinhua Xu

Environmental Science: Nano　2021
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d1en00364j 　

ISSN： 2051-8153 2051-8161

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The liquid-phase reduction method with NaBH4 as the reductant is the most widely used method for sulfidized nanoscale zerovalent iron (SNZVI) synthesis. However, it is unclear how the reductant amount...
Origin of the hydrophobicity of sulfur-containing iron surfaces Peer-reviewed

Hao Li, Weijie Yang, Chongchong Wu, Jiang Xu

Physical Chemistry Chemical Physics　2021
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d1cp00588j 　

ISSN： 1463-9076 1463-9084

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Using combined theoretical and experimental methods, we analyze the origin of the hydrophobicity of sulfur-containing iron surfaces.
Methane Activation on Dual-Atom Catalysts Supported on Graphene Invited Peer-reviewed

Chongchong Wu, Weijie Yang, Jingyi Wang, Hao Li, Ian D. Gates

Chemical Communications　2021
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d1cc05701d 　

ISSN： 1359-7345 1364-548X

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<jats:p>Dual-atom Fe catalysts supported by three nitrogen doped graphene (Fe-TM/GP, where TM=Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) are explored for methane adsorption and activation. The addition of...</jats:p>
Electrochemical behavior of a Ni3N OER precatalyst in Fe-purified alkaline media: the impact of self-oxidation and Fe incorporation Peer-reviewed

Kenta Kawashima, Ra{\'{u } }l A. M{\'{a } }rquez-Montes, Hao Li, Kihyun Shin, Chi L. Cao, Kobe M. Vo, Yoon Jun Son, Bryan R. Wygant, Adithya Chunangad, Duck Hyun Youn, Graeme Henkelman, V{\'{\i } }ctor H. Ramos-S{\'{a } }nchez, C. Buddie Mullins

Materials Advances　2　(7)　2299-2309　2021
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d1ma00130b 　

ISSN： 2633-5409

eISSN： 2633-5409
Emulsion-template synthesis of mesoporous nickel oxide nanoflowers composed of crossed nanosheets for effective nitrogen reduction Peer-reviewed

Min Zhou, Wei Xiong, Hao Li, Da Zhang, Yaokang Lv

Dalton Transactions　50　(17)　5835-5844　2021
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d1dt00213a 　

ISSN： 1477-9226 1477-9234

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A novel emulsion-template synthesis approach was developed for the preparation of nickel oxide nanoflowers (NiO-NFs) composed of crossed mesoporous nanosheets.
A small change in the local atomic environment for a big improvement in single-atom catalysis Peer-reviewed

Hao Li, Bing Yu, Zechao Zhuang, Wenping Sun, Baohua Jia, Tianyi Ma

Journal of Materials Chemistry A　9　(7)　4184-4192　2021
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d0ta10823e 　

ISSN： 2050-7488 2050-7496

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Guided by density functional theory calculations, we successfully synthesized a new Ru single-atom catalyst supported on moderately oxidized Cu with outstanding electrocatalytic performance for ammonia synthesis.
Gd-induced electronic structure engineering of a NiFe-layered double hydroxide for efficient oxygen evolution Peer-reviewed

Meng Li, Hao Li, Xuechun Jiang, Mengqi Jiang, Xun Zhan, Gengtao Fu, Jong-Min Lee, Yawen Tang

Journal of Materials Chemistry A　9　(5)　2999-3006　2021
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d0ta10740a 　

ISSN： 2050-7488 2050-7496

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A novel rare earth hybrid electrocatalyst, consisting of a gadolinium-doped hierarchal NiFe-layered double hydroxide, is developed for improving the OER activity.
Intrinsic Activity of Metal Centers in Metal–Nitrogen–Carbon Single-Atom Catalysts for Hydrogen Peroxide Synthesis Peer-reviewed

Chang Liu, Hao Li, Fei Liu, Junsheng Chen, Zixun Yu, Ziwen Yuan, Chaojun Wang, Huiling Zheng, Graeme Henkelman, Li Wei, Yuan Chen

Journal of the American Chemical Society　142　(52)　21861-21871　2020/12/30
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/jacs.0c10636 　

ISSN： 0002-7863 1520-5126
Electrical and Structural Dual Function of Oxygen Vacancies for Promoting Electrochemical Capacitance in Tungsten Oxide Peer-reviewed

Zi-Hang Huang, Hao Li, Wen-Han Li, Graeme Henkelman, Baohua Jia, Tianyi Ma

Small　16　(52)　2004709-2004709　2020/12
Publisher: Wiley
DOI： 10.1002/smll.202004709 　

ISSN： 1613-6810 1613-6829
Hydrogen generation during the purification of metallurgical-grade silicon Peer-reviewed

Ning Tan, Hao Li, Zhao Ding, Kuixian Wei, Wenhui Ma, Dandan Wu, Shifeng Han

International Journal of Hydrogen Energy　2020/11
Publisher: Elsevier {BV}
DOI： 10.1016/j.ijhydene.2020.10.117 　

ISSN： 0360-3199
Octahedral Coordinated Trivalent Cobalt Enriched Multimetal Oxygen‐Evolution Catalysts Peer-reviewed

Junsheng Chen, Hao Li, Zixun Yu, Chang Liu, Ziwen Yuan, Chaojun Wang, Shenlong Zhao, Graeme Henkelman, Shuzhou Li, Li Wei, Yuan Chen

Advanced Energy Materials　10　(43)　2002593-2002593　2020/11
Publisher: Wiley
DOI： 10.1002/aenm.202002593 　

ISSN： 1614-6832 1614-6840
Dechlorination and defluorination capability of sulfidized nanoscale zerovalent iron with suppressed water reactivity Peer-reviewed

Zhen Cao, Jiang Xu, Hao Li, Tianyi Ma, Liping Lou, Graeme Henkelman, Xinhua Xu

Chemical Engineering Journal　400　125900-125900　2020/11
Publisher: Elsevier {BV}
DOI： 10.1016/j.cej.2020.125900 　

ISSN： 1385-8947
Iron and Sulfur Precursors Affect Crystalline Structure, Speciation, and Reactivity of Sulfidized Nanoscale Zerovalent Iron Peer-reviewed

Jiang Xu, Astrid Avellan, Hao Li, Elizabeth A. Clark, Graeme Henkelman, Rälf Kaegi, Gregory V. Lowry

Environmental Science & Technology　54　(20)　13294-13303　2020/10/20
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acs.est.0c03879 　

ISSN： 0013-936X 1520-5851
Co3O4 Nanocrystals with an Oxygen Vacancy-Rich and Highly Reactive (222) Facet on Carbon Nitride Scaffolds for Efficient Photocatalytic Oxygen Evolution Peer-reviewed

Yunxiong Zeng, Hao Li, Yingchun Xia, Longlu Wang, Kai Yin, Yuanfeng Wei, Xia Liu, Shenglian Luo

ACS Applied Materials & Interfaces　12　(40)　44608-44616　2020/10/07
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acsami.0c09761 　

ISSN： 1944-8244 1944-8252
Evaluation of a V8C7 Anode for Oxygen Evolution in Alkaline Media: Unusual Morphological Behavior Peer-reviewed

Kenta Kawashima, Chi L. Cao, Hao Li, Ra{\'{u } }l A. M{\'{a } }rquez-Montes, Bryan R. Wygant, Yoon Jun Son, Joseph V. Guerrera, Graeme Henkelman, C. Buddie Mullins

ACS Sustainable Chemistry & Engineering　8　(37)　14101-14108　2020/09/21
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acssuschemeng.0c04759 　

ISSN： 2168-0485

eISSN： 2168-0485
Correlating surface chemistry and hydrophobicity of sulfidized nanoscale zerovalent iron with its reactivity and selectivity for denitration and dechlorination Peer-reviewed

Zhen Cao, Hao Li, Xinhua Xu, Jiang Xu

Chemical Engineering Journal　394　124876-124876　2020/08
Publisher: Elsevier {BV}
DOI： 10.1016/j.cej.2020.124876 　

ISSN： 1385-8947
PdAg Alloy Nanocatalysts: Toward Economically Viable Nitrite Reduction in Drinking Water Peer-reviewed

Jacob P. Troutman, Hao Li, Alison M. Haddix, Benjamin A. Kienzle, Graeme Henkelman, Simon M. Humphrey, Charles J. Werth

ACS Catalysis　10　(14)　7979-7989　2020/07/17
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acscatal.0c01538 　

ISSN： 2155-5435
CuxIr1–x Nanoalloy Catalysts Achieve Near 100% Selectivity for Aqueous Nitrite Reduction to NH3 Peer-reviewed

Hao Li, Chenxu Yan, Hongyu Guo, Kihyun Shin, Simon M. Humphrey, Charles J. Werth, Graeme Henkelman

ACS Catalysis　10　(14)　7915-7921　2020/07/17
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acscatal.0c01604 　

ISSN： 2155-5435
Identify Zr Promotion Effects in Atomic Scale for Co-Based Catalysts in Fischer–Tropsch Synthesis Peer-reviewed

Yuang Piao, Qian Jiang, Hao Li, Hiroaki Matsumoto, Jinsheng Liang, Wei Liu, Cuong Pham-Huu, Yuefeng Liu, Fei Wang

ACS Catalysis　10　(14)　7894-7906　2020/07/17
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acscatal.0c01874 　

ISSN： 2155-5435
Dual Single‐Atomic Ni‐N 4 and Fe‐N 4 Sites Constructing Janus Hollow Graphene for Selective Oxygen Electrocatalysis Peer-reviewed

Jiangyue Chen, Hao Li, Chuang Fan, Qingwei Meng, Yawen Tang, Xiaoyu Qiu, Gengtao Fu, Tianyi Ma

Advanced Materials　32　(30)　2003134-2003134　2020/07
Publisher: Wiley
DOI： 10.1002/adma.202003134 　

ISSN： 0935-9648 1521-4095
Pair-distribution-function guided optimization of fingerprints for atom-centered neural network potentials Peer-reviewed

Lei Li, Hao Li, Ieuan D. Seymour, Lucas Koziol, Graeme Henkelman

The Journal of Chemical Physics　152　(22)　224102-224102　2020/06/14
Publisher: {AIP} Publishing
DOI： 10.1063/5.0007391 　

ISSN： 0021-9606 1089-7690
Recent advances in carbon dioxide utilization Peer-reviewed

Zhien Zhang, Shu-Yuan Pan, Hao Li, Jianchao Cai, Abdul Ghani Olabi, Edward John Anthony, Vasilije Manovic

Renewable and Sustainable Energy Reviews　125　109799-109799　2020/06
Publisher: Elsevier {BV}
DOI： 10.1016/j.rser.2020.109799 　

ISSN： 1364-0321
Hydrogen coverage dependent C C hydrogenation activity on Rh(1 1 1) Peer-reviewed

Hao Li, Zhao Ding

Chemical Physics Letters　746　137287-137287　2020/05
Publisher: Elsevier {BV}
DOI： 10.1016/j.cplett.2020.137287 　

ISSN： 0009-2614
Sulfur Loading and Speciation Control the Hydrophobicity, Electron Transfer, Reactivity, and Selectivity of Sulfidized Nanoscale Zerovalent Iron Peer-reviewed

Jiang Xu, Astrid Avellan, Hao Li, Xitong Liu, Vincent Noël, Zimo Lou, Yan Wang, Rälf Kaegi, Graeme Henkelman, Gregory V. Lowry

Advanced Materials　32　(17)　1906910-1906910　2020/04
Publisher: Wiley
DOI： 10.1002/adma.201906910 　

ISSN： 0935-9648 1521-4095
New insights into the solid-state hydrogen storage of nanostructured LiBH4-MgH2 system Peer-reviewed

Zhao Ding, Hao Li, Leon Shaw

Chemical Engineering Journal　385　123856-123856　2020/04
Publisher: Elsevier {BV}
DOI： 10.1016/j.cej.2019.123856 　

ISSN： 1385-8947
Catalytic reactions at alloy surfaces

Li, Hao

2020/03/27
Publisher: The University of Texas at Austin
DOI： 10.26153/TSW/8356 　

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Alloys have been widely studied for heterogeneous catalysis. Many bi- and multi-metallic alloys have enhanced performance as compared to their monometallic counterparts. However, a full understanding of the alloying effects was not well-established. In my Ph.D. works, density functional theory (DFT) was employed to disentangle the atomic ensemble, ligand, and strain effects of surfaces alloyed by transition metals. It is found that alloying elements with strong and weak adsorption properties could produce a surface ensemble with optimally tuned adsorbate binding, which can help to understand the mechanisms of catalytic reactions and design high-performance alloy catalysts. We developed a Tunability theory that quantifies the tuning of adsorbate bindings at the specific atomic ensembles on surface, which provides predictive power of theory for experiments. Using combined theoretical and experimental methods, we designed and studied new alloy catalysts for many industrially significant reactions including electrocatalysis, vapor-phase catalysis, and liquid-phase catalysis. We developed comprehensive theories that predominantly based on the atomic ensemble effect to unify theories and experiments for alloy heterogeneous catalysts. Most importantly, we show how fundamental understandings from theories can be precisely applied to efficient energy and environmental reactions. In addition, to accelerate atomistic simulations and materials design, we have been developing a machine learning framework that can fit the potential energy surfaces from the quantum mechanical data, which can help to partly replace expensive DFT calculations and reduce scientific costs
Tuning the Catalytic Preference of Ruthenium Catalysts for Nitrogen Reduction by Atomic Dispersion Peer-reviewed

Bing Yu, Hao Li, Jai White, Scott Donne, Jiabao Yi, Shibo Xi, Yang Fu, Graeme Henkelman, Hai Yu, Zuliang Chen, Tianyi Ma

Advanced Functional Materials　30　(6)　1905665-1905665　2020/02
Publisher: Wiley
DOI： 10.1002/adfm.201905665 　

ISSN： 1616-301X 1616-3028
Thiocyanate-Modified Silver Nanofoam for Efficient CO2 Reduction to CO Peer-reviewed

Li Wei, Hao Li, Junsheng Chen, Ziwen Yuan, Qianwei Huang, Xiaozhou Liao, Graeme Henkelman, Yuan Chen

ACS Catalysis　10　(2)　1444-1453　2020/01/17
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acscatal.9b04633 　

ISSN： 2155-5435
Mechanism of hydrogen storage on Fe3B Peer-reviewed

Zhao Ding, Hao Li, Ge Yan, Weijie Yang, Zhengyang Gao, Wenhui Ma, Leon Shaw

Chemical Communications　56　(91)　14235-14238　2020
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d0cc03741a 　

ISSN： 1359-7345 1364-548X

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The mechanism of hydrogen storage on Fe₃B provides a guideline for the experimental investigation of Fe-based hydrogen storage materials.
Effects of a conductive support on the bonding of oxygen containing molecules to transition metal oxide surfaces Peer-reviewed

Hao Li, Jens K. N{\o}rskov

Physical Chemistry Chemical Physics　22　(45)　26216-26222　2020
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d0cp04536e 　

ISSN： 1463-9076 1463-9084

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The presence of a metal support leads to a marked enhancement of ORR/OER adsorbate binding strengths on wide bandgap transition metal oxides.
Computational design of (100) alloy surfaces for the hydrogen evolution reaction Invited Peer-reviewed

Hao Li, Shaopeng Xu, Min Wang, Ziheng Chen, Fengfeng Ji, Kewei Cheng, Zhengyang Gao, Zhao Ding, Weijie Yang

Journal of Materials Chemistry A　8　(35)　17987-17997　2020
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d0ta04615a 　

ISSN： 2050-7488 2050-7496

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Based on the understandings of alloying effects in bimetallic (100) surfaces, we explored their four-fold active sites for electrocatalytic hydrogen evolution reaction.
Testing the predictive power of theory for PdxIr(100−x) alloy nanoparticles for the oxygen reduction reaction Peer-reviewed

Hongyu Guo, Jamie A. Trindell, Hao Li, Desiree Fernandez, Simon M. Humphrey, Graeme Henkelman, d Richard, M. Crooks

Journal of Materials Chemistry A　8　(17)　8421-8429　2020
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/c9ta13711d 　

ISSN： 2050-7488 2050-7496

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Pd_xIr_(100−x) alloys synthesized <italic>via</italic> a microwave-assisted polyol method serve as an ideal experimental system to improve theoretical insight of the material properties towards the ORR.
Catalytic activity atlas of ternary Co–Fe–V metal oxides for the oxygen evolution reaction Invited Peer-reviewed

Junsheng Chen, Hao Li, Zengxia Pei, Qianwei Huang, Ziwen Yuan, Chaojun Wang, Xiaozhou Liao, Graeme Henkelman, Yuan Chen, Li Wei

Journal of Materials Chemistry A　8　(31)　15951-15961　2020
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d0ta04088f 　

ISSN： 2050-7488 2050-7496

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Accurate composition–oxygen evolution reaction performance atlases have been established for a ternary Co–Fe–V oxide system using Prussian blue analogues as precursors, affording Co : Fe : V = 3 : 4 : 3 as the optimal metal ratio.
Nitrogen-doped phosphorene for electrocatalytic ammonia synthesis Invited Peer-reviewed

Guangrui Xu, Hao Li, Abdulaziz S. R. Bati, Munkhjargal Bat-Erdene, Md J. Nine, Dusan Losic, Yu Chen, Joseph G. Shapter, Munkhbayar Batmunkh, Tianyi Ma

Journal of Materials Chemistry A　8　(31)　15875-15883　2020
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/d0ta03237a 　

ISSN： 2050-7488 2050-7496

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A facile and efficient strategy to produce nitrogen-doped (N-doped) phosphorene nanosheets that can be used as an efficient metal-free catalyst for electrochemical ammonia synthesis under ambient conditions is presented.
Stabilizer-Free CuIr Alloy Nanoparticle Catalysts Peer-reviewed

Hongyu Guo, Hao Li, Desiree Fernandez, Scott Willis, Karalee Jarvis, Graeme Henkelman, Simon M. Humphrey

Chemistry of Materials　31　(24)　10225-10235　2019/12/24
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acs.chemmater.9b04138 　

ISSN： 0897-4756 1520-5002
Rational Design of Rhodium–Iridium Alloy Nanoparticles as Highly Active Catalysts for Acidic Oxygen Evolution Peer-reviewed

Hongyu Guo, Zhiwei Fang, Hao Li, Desiree Fernandez, Graeme Henkelman, Simon M. Humphrey, Guihua Yu

ACS Nano　13　(11)　13225-13234　2019/11/26
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acsnano.9b06244 　

ISSN： 1936-0851 1936-086X
The adsorption and activation of oxygen molecule on nickel clusters doped graphene-based support by DFT Peer-reviewed

Zhengyang Gao, Ang Li, Xiang Li, Xiaoshuo Liu, Chuanzhi Ma, Jianmeng Yang, Weijie Yang, Hao Li

Molecular Catalysis　477　110547-110547　2019/10
Publisher: Elsevier {BV}
DOI： 10.1016/j.mcat.2019.110547 　

ISSN： 2468-8231
Design of a Pd–Au Nitrite Reduction Catalyst by Identifying and Optimizing Active Ensembles Peer-reviewed

Hao Li, Sujin Guo, Kihyun Shin, Michael S. Wong, Graeme Henkelman

ACS Catalysis　9　(9)　7957-7966　2019/09/06
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acscatal.9b02182 　

ISSN： 2155-5435
Prediction of CO2 absorption by physical solvents using a chemoinformatics-based machine learning model Peer-reviewed

Hao Li, Dan Yan, Zhien Zhang, Eric Lichtfouse

Environmental Chemistry Letters　17　(3)　1397-1404　2019/09
Publisher: Springer Science and Business Media {LLC}
DOI： 10.1007/s10311-019-00874-0 　

ISSN： 1610-3653 1610-3661
Sea-urchin-structure g-C3N4 with narrow bandgap (˜2.0 eV) for efficient overall water splitting under visible light irradiation Peer-reviewed

Yunxiong Zeng, Hao Li, Jinming Luo, Jili Yuan, Longlu Wang, Chengbin Liu, Yingchun Xia, Meijun Liu, Shenglian Luo, Tao Cai, Su Liu, John C. Crittenden

Applied Catalysis B: Environmental　249　275-281　2019/07
Publisher: Elsevier {BV}
DOI： 10.1016/j.apcatb.2019.03.010 　

ISSN： 0926-3373
Oxidative Cross-Esterification and Related Pathways of Co-Adsorbed Oxygen and Ethanol on Pd–Au Peer-reviewed

Edward James Evans, Hao Li, Sungmin Han, Graeme Henkelman, C. Buddie Mullins

ACS Catalysis　9　(5)　4516-4525　2019/05/03
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acscatal.8b04820 　

ISSN： 2155-5435
Big to Small: Ultrafine Mo 2 C Particles Derived from Giant Polyoxomolybdate Clusters for Hydrogen Evolution Reaction Peer-reviewed

Zheng Zhou, Ziwen Yuan, Sai Li, Hao Li, Junsheng Chen, Yanqing Wang, Qianwei Huang, Cheng Wang, Huseyin Enis Karahan, Graeme Henkelman, Xiaozhou Liao, Li Wei, Yuan Chen

Small　15　(11)　1900358-1900358　2019/03
Publisher: Wiley
DOI： 10.1002/smll.201900358 　

ISSN： 1613-6810 1613-6829
Non-Monotonic Trends of Hydrogen Adsorption on Single Atom Doped g-C3N4 Peer-reviewed

Hao Li, Zhien Zhang, Zhijian Liu

Catalysts　9　(1)　84-84　2019/01/14
Publisher: {MDPI} {AG}
DOI： 10.3390/catal9010084 　

ISSN： 2073-4344

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<jats:p>To estimate the reaction free energies of the hydrogen evolution reaction (HER) on under-coordinated metallic sites, density function theory (DFT) calculations are usually employed to calculate the hydrogen adsorption energy with an “only-one-hydrogen-adsorption” model, assuming that adsorption with one hydrogen is the most thermodynamically favorable situation during catalysis. In this brief report, we show that on many single atom sites, adsorption of more than one hydrogen is sometimes even more thermodynamically favorable, with the presence of two or three hydrogens resulting in lower adsorption energies. These interesting non-monotonic trends indicate that modeling HER and other hydrogen-related reactions on under-coordinated sites should also consider the numbers of hydrogen being adsorbed at the same site, otherwise the results could deviate from real experimental situations.</jats:p>
Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111) Invited Peer-reviewed

Hao Li, Wenrui Chai, Graeme Henkelman

Journal of Materials Chemistry A　7　(41)　23868-23877　2019
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/c9ta04572d 　

ISSN： 2050-7488 2050-7496

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Doping of a strong-binding single-atom element into inert close-packed substrates leads to highly active and selective initial dehydrogenation at the α-C–H site of adsorbed ethanol.
Microwave-Assisted Synthesis of Classically Immiscible Ag–Ir Alloy Nanoparticle Catalysts Peer-reviewed

Hongyu Guo, Hao Li, Karalee Jarvis, Haiqin Wan, Pranaw Kunal, Samuel G. Dunning, Yulu Liu, Graeme Henkelman, Simon M. Humphrey

ACS Catalysis　8　(12)　11386-11397　2018/12/07
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acscatal.8b02103 　

ISSN： 2155-5435
Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces Peer-reviewed

Hao Li, Kihyun Shin, Graeme Henkelman

The Journal of Chemical Physics　149　(17)　174705-174705　2018/11/07
Publisher: {AIP} Publishing
DOI： 10.1063/1.5053894 　

ISSN： 0021-9606 1089-7690
Ethanol Decomposition on Pd–Au Alloy Catalysts Peer-reviewed

Hao Li, Edward J. Evans, C. Buddie Mullins, Graeme Henkelman

The Journal of Physical Chemistry C　122　(38)　22024-22032　2018/09/27
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acs.jpcc.8b08150 　

ISSN： 1932-7447 1932-7455
Functional Group Effects on the HOMO–LUMO Gap of g-C3N4 Peer-reviewed

Hao Li, Zhien Zhang, Yulu Liu, Wanglai Cen, Xubiao Luo

Nanomaterials　8　(8)　589-589　2018/08/03
Publisher: {MDPI} {AG}
DOI： 10.3390/nano8080589 　

ISSN： 2079-4991

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<jats:p>Graphitic carbon nitride (g-C3N4) is a promising semiconductor material which has been widely studied in nanoscience. However, the effect of modifying the performance of g-C3N4 is still under debate. In this communication, we show the size and functional group effects on the g-C3N4 using density functional theory (DFT) calculations. It was found that a molecule with six repeated g-C3N4 units (g-C3N4-6) could be the smallest unit that converges to the limit of its HOMO–LUMO gap. Calculations of g-C3N4-6 with varying numbers of substituted C≡N, C=O, and O−H functional groups show that C≡N and C=O could narrow down the HOMO–LUMO gap, while O−H could slightly raise the gap. This study shows that the change of substituents could tune the band gap of g-C3N4, suggesting that rationally modifying the substituent at the edge of g-C3N4-based materials could help to significantly increase the photocatalytic properties of a metal-free g-C3N4.</jats:p>
Machine learning predictive framework for CO2 thermodynamic properties in solution Peer-reviewed

Zhien Zhang, Hao Li, Haixing Chang, Zhen Pan, Xubiao Luo

Journal of CO2 Utilization　26　152-159　2018/07
Publisher: Elsevier {BV}
DOI： 10.1016/j.jcou.2018.04.025 　

ISSN： 2212-9820
Mining the intrinsic trends of CO2 solubility in blended solutions Peer-reviewed

Hao Li, Zhien Zhang

Journal of CO2 Utilization　26　496-502　2018/07
Publisher: Elsevier {BV}
DOI： 10.1016/j.jcou.2018.06.008 　

ISSN： 2212-9820
Progress in enhancement of CO2 absorption by nanofluids: A mini review of mechanisms and current status Peer-reviewed

Zhien Zhang, Jianchao Cai, Feng Chen, Hao Li, Wenxiang Zhang, Wenjie Qi

Renewable Energy　118　527-535　2018/04
Publisher: Elsevier {BV}
DOI： 10.1016/j.renene.2017.11.031 　

ISSN： 0960-1481
Oxygen Reduction Reaction on Classically Immiscible Bimetallics: A Case Study of RhAu Peer-reviewed

Hao Li, Long Luo, Pranaw Kunal, Cecile S. Bonifacio, Zhiyao Duan, Judith C. Yang, Simon M. Humphrey, nd Richard, M. Crooks, Graeme Henkelman

The Journal of Physical Chemistry C　122　(5)　2712-2716　2018/02/08
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acs.jpcc.7b10974 　

ISSN： 1932-7447 1932-7455
Exploring the potential relationship between indoor air quality and the concentration of airborne culturable fungi: a combined experimental and neural network modeling study Peer-reviewed

Zhijian Liu, Kewei Cheng, Hao Li, Guoqing Cao, Di Wu, Yunjie Shi

Environmental Science and Pollution Research　25　(4)　3510-3517　2018/02
Publisher: Springer Science and Business Media {LLC}
DOI： 10.1007/s11356-017-0708-5 　

ISSN： 0944-1344 1614-7499
Rapid Synthesis of Rhodium–Palladium Alloy Nanocatalysts Peer-reviewed

Graham W. Piburn, Hao Li, Pranaw Kunal, Graeme Henkelman, Simon M. Humphrey

ChemCatChem　10　(1)　329-333　2018/01/09
Publisher: Wiley
DOI： 10.1002/cctc.201701133 　

ISSN： 1867-3880 1867-3899
A computational study of supported Cu-based bimetallic nanoclusters for CO oxidation Peer-reviewed

Yulu Liu, Hao Li, Wanglai Cen, Jianjun Li, Zhengming Wang, Graeme Henkelman

Physical Chemistry Chemical Physics　20　(11)　7508-7513　2018
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/c7cp08578h 　

ISSN： 1463-9076 1463-9084

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In this study, we used DFT calculations to investigate the bi-functional nature of Cu-based alloy nanoclusters (NCs) supported on CeO₂(111) for CO oxidation.
Performance Prediction and Optimization of Solar Water Heater via a Knowledge-Based Machine Learning Method Peer-reviewed

Hao Li, Zhijian Liu

Handbook of Research on Power and Energy System Optimization　55-74　2018
Publisher: {IGI} Global
DOI： 10.4018/978-1-5225-3935-3.ch002 　

ISSN： 2327-039X 2327-0403

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<jats:p>Measuring the performance of solar energy and heat transfer systems requires a lot of time, economic cost, and manpower. Meanwhile, directly predicting their performance is challenging due to the complicated internal structures. Fortunately, a knowledge-based machine learning method can provide a promising prediction and optimization strategy for the performance of energy systems. In this chapter, the authors show how they utilize the machine learning models trained from a large experimental database to perform precise prediction and optimization on a solar water heater (SWH) system. A new energy system optimization strategy based on a high-throughput screening (HTS) process is proposed. This chapter consists of: 1) comparative studies on varieties of machine learning models (artificial neural networks [ANNs], support vector machine [SVM], and extreme learning machine [ELM]) to predict the performances of SWHs; 2) development of an ANN-based software to assist the quick prediction; and 3) introduction of a computational HTS method to design a high-performance SWH system. </jats:p>
Dehydrogenation Selectivity of Ethanol on Close-Packed Transition Metal Surfaces: A Computational Study of Monometallic, Pd/Au, and Rh/Au Catalysts Peer-reviewed

Hao Li, Graeme Henkelman

The Journal of Physical Chemistry C　121　(49)　27504-27510　2017/12/14
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acs.jpcc.7b09953 　

ISSN： 1932-7447 1932-7455
Application of Artificial Neural Networks for Catalysis: A Review Invited Peer-reviewed

Hao Li, Zhien Zhang, Zhijian Liu

Catalysts　7　(10)　306-306　2017/10/18
Publisher: {MDPI} {AG}
DOI： 10.3390/catal7100306 　

ISSN： 2073-4344
Quick Estimation Model for the Concentration of Indoor Airborne Culturable Bacteria: An Application of Machine Learning Peer-reviewed

Zhijian Liu, Hao Li, Guoqing Cao

International Journal of Environmental Research and Public Health　14　(8)　857-857　2017/07/30
Publisher: {MDPI} {AG}
DOI： 10.3390/ijerph14080857 　

ISSN： 1660-4601
Computationally Assisted STEM and EXAFS Characterization of Tunable Rh/Au and Rh/Ag Bimetallic Nanoparticle Catalysts Peer-reviewed

Stephen D. House, Cecile S. Bonifacio, Janis Timoshenko, Pranaw Kunal, Haiqin Wan, Zhiyao Duan, Hao Li, Judith C. Yang, Anatoly I. Frenkel, Simon M. Humphrey, nd Richard, M. Crooks, Graeme A. Henkelman

Microscopy and Microanalysis　23　(S1)　2030-2031　2017/07
Publisher: Cambridge University Press ({CUP})
DOI： 10.1017/s1431927617010819 　

ISSN： 1431-9276 1435-8115
PdAu Alloy Nanoparticle Catalysts: Effective Candidates for Nitrite Reduction in Water Peer-reviewed

Sarah Seraj, Pranaw Kunal, Hao Li, Graeme Henkelman, Simon M. Humphrey, Charles J. Werth

ACS Catalysis　7　(5)　3268-3276　2017/05/05
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acscatal.6b03647 　

ISSN： 2155-5435
Tunability of the Adsorbate Binding on Bimetallic Alloy Nanoparticles for the Optimization of Catalytic Hydrogenation Peer-reviewed

Long Luo, Zhiyao Duan, Hao Li, Joohoon Kim, Graeme Henkelman, d Richard, M. Crooks

Journal of the American Chemical Society　139　(15)　5538-5546　2017/04/19
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/jacs.7b01653 　

ISSN： 0002-7863 1520-5126
Mechanistic insights on ethanol dehydrogenation on Pd–Au model catalysts: a combined experimental and DFT study Peer-reviewed

E. J. Evans, H. Li, Wen-Yueh Yu, G. M. Mullen, G. Henkelman, C. Buddie Mullins

Physical Chemistry Chemical Physics　19　(45)　30578-30589　2017
Publisher: Royal Society of Chemistry ({RSC})
DOI： 10.1039/c7cp05097f 　

ISSN： 1463-9076 1463-9084

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UHV experiments and DFT show the dependence of the ethanol dehydrogenation mechanism on the Pd ensemble size on Au(111).
Predictive Power of Machine Learning for Optimizing Solar Water Heater Performance: The Potential Application of High-Throughput Screening Peer-reviewed

Hao Li, Zhijian Liu, Kejun Liu, Zhien Zhang

International Journal of Photoenergy　2017　1-10　2017
Publisher: Hindawi Limited
DOI： 10.1155/2017/4194251 　

ISSN： 1110-662X 1687-529X

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<jats:p>Predicting the performance of solar water heater (SWH) is challenging due to the complexity of the system. Fortunately, knowledge-based machine learning can provide a fast and precise prediction method for SWH performance. With the predictive power of machine learning models, we can further solve a more challenging question: how to cost-effectively design a high-performance SWH? Here, we summarize our recent studies and propose a general framework of SWH design using a machine learning-based high-throughput screening (HTS) method. Design of water-in-glass evacuated tube solar water heater (WGET-SWH) is selected as a case study to show the potential application of machine learning-based HTS to the design and optimization of solar energy systems.</jats:p>
Design of high-performance water-in-glass evacuated tube solar water heaters by a high-throughput screening based on machine learning: A combined modeling and experimental study Peer-reviewed

Zhijian Liu, Hao Li, Kejun Liu, Hancheng Yu, Kewei Cheng

Solar Energy　142　61-67　2017/01
Publisher: Elsevier {BV}
DOI： 10.1016/j.solener.2016.12.015 　

ISSN： 0038-092X
Extreme learning machine: a new alternative for measuring heat collection rate and heat loss coefficient of water-in-glass evacuated tube solar water heaters Peer-reviewed

Zhijian Liu, Hao Li, Xindong Tang, Xinyu Zhang, Fan Lin, Kewei Cheng

SpringerPlus　5　(1)　2016/12
Publisher: Springer Science and Business Media {LLC}
DOI： 10.1186/s40064-016-2242-1 　

ISSN： 2193-1801
Microwave-Assisted Synthesis of PdxAu100–xAlloy Nanoparticles: A Combined Experimental and Theoretical Assessment of Synthetic and Compositional Effects upon Catalytic Reactivity Peer-reviewed

Pranaw Kunal, Hao Li, Beth L. Dewing, Liang Zhang, Karalee Jarvis, Graeme Henkelman, Simon M. Humphrey

ACS Catalysis　6　(8)　4882-4893　2016/08/05
Publisher: American Chemical Society ({ACS})
DOI： 10.1021/acscatal.6b01014 　

ISSN： 2155-5435
Prediction of the physicochemical properties of woody biomass using linear prediction and artificial neural networks Peer-reviewed

Hao Li, Shuangjun Yang, Weiqi Zhao, Zhihan Xu, Shiyu Zhao, Xifeng Liu

Energy Sources, Part A: Recovery, Utilization, and Environmental Effects　38　(11)　1569-1573　2016/06/02
Publisher: Informa {UK} Limited
DOI： 10.1080/15567036.2014.934412 　

ISSN： 1556-7036 1556-7230
Comparative Study on Theoretical and Machine Learning Methods for Acquiring Compressed Liquid Densities of 1,1,1,2,3,3,3-Heptafluoropropane (R227ea) via Song and Mason Equation, Support Vector Machine, and Artificial Neural Networks Peer-reviewed

Hao Li, Xindong Tang, Run Wang, Fan Lin, Zhijian Liu, Kewei Cheng

Applied Sciences　6　(1)　25-25　2016/01/19
Publisher: {MDPI} {AG}
DOI： 10.3390/app6010025 　

ISSN： 2076-3417
Artificial Neural Networks-Based Software for Measuring Heat Collection Rate and Heat Loss Coefficient of Water-in-Glass Evacuated Tube Solar Water Heaters Peer-reviewed

Zhijian Liu, Kejun Liu, Hao Li, Xinyu Zhang, Guangya Jin, Kewei Cheng

PLOS ONE　10　(12)　2015/12/01
Publisher: Public Library of Science ({PLoS})
DOI： 10.1371/journal.pone.0143624 　

ISSN： 1932-6203
Investigation of dust loading and culturable microorganisms of HVAC systems in 24 office buildings in Beijing Peer-reviewed

Zhijian Liu, Zunqiang Zhu, Yexuan Zhu, Wei Xu, Hao Li

Energy and Buildings　103　166-174　2015/09
Publisher: Elsevier {BV}
DOI： 10.1016/j.enbuild.2015.06.056 　

ISSN： 0378-7788
Novel Method for Measuring the Heat Collection Rate and Heat Loss Coefficient of Water-in-Glass Evacuated Tube Solar Water Heaters Based on Artificial Neural Networks and Support Vector Machine Peer-reviewed

Zhijian Liu, Hao Li, Xinyu Zhang, Guangya Jin, Kewei Cheng

Energies　8　(8)　8814-8834　2015/08/20
Publisher: {MDPI} {AG}
DOI： 10.3390/en8088814 　

ISSN： 1996-1073
User-friendly optimization approach of fed-batch fermentation conditions for the production of iturin A using artificial neural networks and support vector machine Peer-reviewed

Fudi Chen, Hao Li, Zhihan Xu, Shixia Hou, Dazuo Yang

Electronic Journal of Biotechnology　18　(4)　273-280　2015/07
Publisher: Elsevier {BV}
DOI： 10.1016/j.ejbt.2015.05.001 　

ISSN： 0717-3458
Probing the reactivity of microhydrated α-nucleophile in the anionic gas-phase SN2 reaction Peer-reviewed

Wen-Yang Zhao, Jie Yu, Si-Jia Ren, Xi-Guang Wei, Fang-Zhou Qiu, Peng-Hui Li, He Li, Yi-Peng Zhou, Chang-Zhen Yin, An-Pu Chen, Hao Li, Lei Zhang, Jun Zhu, Yi Ren, Kai-Chung Lau

Journal of Computational Chemistry　36　(11)　844-852　2015/04/30
Publisher: Wiley
DOI： 10.1002/jcc.23862 　

ISSN： 0192-8651
Artificial Neural Network Analysis of Xinhui Pericarpium Citri Reticulatae Using Gas Chromatography - Mass Spectrometer - Automated Mass Spectral Deconvolution and Identification System Peer-reviewed

Xiaoqun Qu, Hao Li, Xiumei Yang, Maolan Tan, Hui Ao, Jin Wang

Tropical Journal of Pharmaceutical Research　14　(11)　2071-2071　2015
Publisher: African Journals Online ({AJOL})
DOI： 10.4314/tjpr.v14i11.17 　
Infrared Spectroscopic Study on the Modified Mechanism of Aluminum-Impregnated Bone Charcoal Peer-reviewed

Hao Li, Yufan Yang, Shuangjun Yang, Anpu Chen, Dazuo Yang

Journal of Spectroscopy　2014　1-7　2014
Publisher: Hindawi Limited
DOI： 10.1155/2014/671956 　

ISSN： 2314-4920 2314-4939

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<jats:p>Fluoride contamination in drinking water is a prominent and widespread problem in many parts of the world. Excessive ingestion of fluoride through water can lead to the high risk of fluorosis in human body. Bone charcoal, with the principal active component of hydroxyapatite, is a frequently used adsorbent for fluoride removal. Many laboratory experiments suggest that the aluminum-impregnated bone charcoal is an effective adsorbent in defluoridation. However, the mechanisms underlying this modification process are still not well understood, which in turn greatly impedes the further studies on other different modified adsorbents. To address this issue, we used the infrared spectroscopy to examine the bone charcoal and the aluminum-impregnated bone charcoal, respectively. The comparative results show that the −OH peak of infrared spectroscopy has been intensified after modification. This significant change helped speculate the modified mechanism of the aluminum-impregnated bone charcoal. In addition, it is found that the hydroxide ion dissociates from hydroxyapatite in the modification process. Such finding implies that the tetrahydroxoaluminate can be combined with the hydroxyapatite and the aluminum ion can be impregnated onto the bone char surface.</jats:p>
Analysis of the Oil Content of Rapeseed Using Artificial Neural Networks Based on Near Infrared Spectral Data Peer-reviewed

Dazuo Yang, Hao Li, Chenchen Cao, Fudi Chen, Yibing Zhou, Zhilong Xiu

Journal of Spectroscopy　2014　1-5　2014
Publisher: Hindawi Limited
DOI： 10.1155/2014/901310 　

ISSN： 2314-4920 2314-4939

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<jats:p>The oil content of rapeseed is a crucial property in practical applications. In this paper, instead of traditional analytical approaches, an artificial neural network (ANN) method was used to analyze the oil content of 29 rapeseed samples based on near infrared spectral data with different wavelengths. Results show that multilayer feed-forward neural networks with 8 nodes (MLFN-8) are the most suitable and reasonable mathematical model to use, with an RMS error of 0.59. This study indicates that using a nonlinear method is a quick and easy approach to analyze the rapeseed oil’s content based on near infrared spectral data.</jats:p>
Evaluation Models for Soil Nutrient Based on Support Vector Machine and Artificial Neural Networks Peer-reviewed

Hao Li, Weijia Leng, Yibing Zhou, Fudi Chen, Zhilong Xiu, Dazuo Yang

The Scientific World Journal　2014　1-7　2014
Publisher: Hindawi Limited
DOI： 10.1155/2014/478569 　

ISSN： 2356-6140 1537-744X

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<jats:p>Soil nutrient is an important aspect that contributes to the soil fertility and environmental effects. Traditional evaluation approaches of soil nutrient are quite hard to operate, making great difficulties in practical applications. In this paper, we present a series of comprehensive evaluation models for soil nutrient by using support vector machine (SVM), multiple linear regression (MLR), and artificial neural networks (ANNs), respectively. We took the content of organic matter, total nitrogen, alkali-hydrolysable nitrogen, rapidly available phosphorus, and rapidly available potassium as independent variables, while the evaluation level of soil nutrient content was taken as dependent variable. Results show that the average prediction accuracies of SVM models are 77.87% and 83.00%, respectively, while the general regression neural network (GRNN) model’s average prediction accuracy is 92.86%, indicating that SVM and GRNN models can be used effectively to assess the levels of soil nutrient with suitable dependent variables. In practical applications, both SVM and GRNN models can be used for determining the levels of soil nutrient.</jats:p>

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Presentations 98

Introduction to Digital Materials: A Digital Platform Driven Closed-Loop Framework for AI+Materials Invited

Hao Li

iCANX Talks (online; ~23 k online audience)　2025/07/25
Develop a Closed-Loop Framework for AI Materials Lab Invited

Hao Li

Seminar of Suzhou University of Science and Technology　2025/07/12
Develop a Closed-Loop Framework for AI Materials Lab Invited

Hao Li

Seminar of Shenzhen Institute of Advanced Technology　2025/05/21
(Plenary Talk) Turing Scheme for Catalysis and DigCat 3.0 – An Intelligent Digital Platform Powered by Ultra-Large-Scale Exp + Comput Data Invited

Hao Li

The 2nd International Forum on AI 4 Materials　2025/04/26
Turing Scheme for Catalysis and DigCat 3.0 – An Intelligent Digital Platform Powered by Ultra-Large-Scale Exp + Comput Data Invited

Hao Li

Seminar of the Chinese Academy of Sciences (CAS)　2025/04/25
(Plenary Talk) AI and Big Data Empower Solid-State Battery Innovation - The Development and Application of the DDSE Solid-State Battery Database Invited

Hao Li

The 6th International Smart Energy Conference　2025/03/20
Latest Advances in the “Materials Turing Scheme”: AI + Theory-Driven Framework for Efficient Functional Materials Design Invited

Hao Li

Seminar of Southwest Jiaotong University　2025/02/27
Latest Advances in the “Materials Turing Scheme”: AI + Theory-Driven Framework for Efficient Functional Materials Design Invited

Hao Li

Seminar of Chengdu University of Technology　2025/02/26
Latest Advances in the “Materials Turing Scheme”: AI + Theory-Driven Framework for Efficient Functional Materials Design Invited

Hao Li

Seminar of College of Materials Science and Engineering, Sichuan University　2025/02/25
Latest Advances in the “Materials Turing Scheme”: AI + Theory-Driven Framework for Efficient Functional Materials Design Invited

Hao Li

Seminar of College of Water Resources and Hydropower, Sichuan University　2025/02/25
Latest Advances in the “Materials Turing Scheme”: AI + Theory-Driven Framework for Efficient Functional Materials Design Invited

Hao Li

Seminar of College of Biomass Science and Engineering, Sichuan University　2025/02/24
AI for Catalysis and DigCat 3.0 – An Intelligent Digital Platform Powered by Ultra-Large-Scale Exp + Comput Data Invited

Hao Li

Keynote talk of I2CNER Annual Symposium, Kyushu University　2025/01/29
Turing Scheme for Catalysis and DigCat 3.0 – An Intelligent Digital Platform Powered by Ultra-Large-Scale Exp + Comput Data Invited

Hao Li

SGEST2025, Thailand (attended remotely)　2025/01/15
Turing Scheme for Catalysis and DigCat 3.0 – An Intelligent Digital Platform Powered by Ultra-Large-Scale Exp + Comput Data Invited

Hao Li

2025 International Conference on Hydrogen Energy and Fuel Cells　2025/01/12
Latest Advances in the “Materials Turing Scheme”: AI + Theory-Driven Framework for Efficient Functional Materials Design Invited

Hao Li

12th Webinar of the Journal of Materials Informatics　2025/01/06
The Progress of “Materials Turing Scheme”: Developing AI Public Platforms for the Automatic Design of Energy Materials Invited

Hao Li

AMST2024, Australia　2024/12/12
Turing Scheme for Catalysis and DigCat 3.0 – An Intelligent Digital Platform Powered by Ultra-Large-Scale Exp + Comput Data Invited

Hao Li

Seminar of The University of Queensland　2024/12/11
Turing Scheme for Catalysis and DigCat 3.0 – An Intelligent Digital Platform Powered by Ultra-Large-Scale Exp + Comput Data Invited

Hao Li

Seminar of University of Technology Sydney　2024/12/02
Turing Scheme for Catalysis and DigCat 3.0 – An Intelligent Digital Platform Powered by Ultra-Large-Scale Exp + Comput Data Invited

Hao Li

Seminar of Oak Ridge National Laboratory, USA　2024/11/06
Turing Scheme for Catalysis and DigCat 3.0 – An Intelligent Digital Platform Powered by Ultra-Large-Scale Exp + Comput Data Invited

Hao Li

Seminar of Vanderbilt University　2024/11/01
Current Progress of “Turing Plan” for AI-Driven Materials Design Invited

Hao Li

Seminar of Michigan State University　2024/10/25
Turing Scheme for Catalysis and DigCat 3.0 – An Intelligent Digital Platform Powered by Ultra-Large-Scale Exp + Comput Data Invited

Hao Li

Seminar of The State University of New York at Buffalo　2024/10/21
Turing Scheme for Catalysis and DigCat 3.0 – An Intelligent Digital Platform Powered by Ultra-Large-Scale Exp + Comput Data Invited

Hao Li

Seminar of Illinois Institute of Technology, Illinois, USA　2024/10/16
Turing Scheme of Catalysis: Development of the Front-End of AI Lab for Electrocatalysis Invited

Hao Li

Seminar of Purdue University, Indiana, USA　2024/10/14
Turing Scheme for Catalysis and DigCat 3.0 – An Intelligent Digital Platform Powered by Ultra-Large-Scale Exp + Comput Data Invited

Hao Li

AIMED HetCat Workshop, Chicago, USA　2024/10/10
Catalysis Theory Designs Good Catalysts Invited

Hao Li

FRIS Symposium　2024/08/02
AI- and Theory-Driven Design of High-Performance Materials Invited

Hao Li

Seminar of Zhejiang A&F University　2024/07/02
Development of the DigCat Platform Invited

Hao Li

Seminar of Zhejiang University　2024/07/01
AI- and Theory-Driven Design of High-Performance Materials Invited

Hao Li

Seminar of Zhejiang University　2024/07/01
AI- and Theory-Driven Design of High-Performance Materials Invited

Hao Li

Seminar of Nanjing Normal University　2024/06/27
AI- and Theory-Driven Design of High-Performance Materials Invited

Seminar of North China Electric Power University　2024/06/24
AI- and Theory-Driven Design of High-Performance Materials Invited

Hao Li

Seminar of Tianjin University　2024/06/19
An AI-Driven “Theory-Methodology-Experiment” Framework for Catalyst Design Invited

Hao Li

The 34th CCS Congress　2024/06/16
AI- and Theory-Driven Design of High-Performance Materials Invited

Hao Li

Seminar of SUSTech　2024/06/14
AI- and Theory-Driven Design of High-Performance Materials Invited

Hao Li

Seminar of Songshan Lake Materials Laboratory　2024/06/13
AI- and Theory-Driven Development of High-Performance Catalysts Invited

Hao Li

AIMR-SUSTech Joint Workshop　2024/06/12
AI + Data-Driven Methods for Functional Materials Design Invited

Hao Li

Seminar of Tsinghua University　2024/05/17
Turing Scheme of Catalysis: Development of the Front-End of AI Lab for Electrocatalysis Invited

Hao Li

8th Asia-Pacific Conference on Ionic Liquids and Green Processes (APCIL-8)　2024/05/15
Combining Data Science and AI for Materials Design Invited

Hao Li

Seminar of Dalian Institute of Chemical Physics　2024/05/14
Turing Scheme of Catalysis: Development of the Front-End of AI Lab for Electrocatalysis Invited

Hao Li

20th National Youth Catalysis Academic Conference (NYCC20) of the Chinese Chemical Society　2024/05/12
Combining Data Science and AI for Materials Design Invited

Hao Li

Seminar of Dalian University of Technology　2024/05/10
Data-Driven Design of Functional Materials Invited

Hao Li

Seminar of Beijing University of Chemical Technology　2024/05/08
The Cat-Universe: A “Data-Theory-Methodology-Experiment” Framework to Realize Catalyst Design Invited

Hao Li

Seminar of Department of Nano and Chemical Engineering, University of California San Diego　2024/04/17
What Can Theory Do For Us? Invited

Hao Li

Seminar of University of Science and Technology of China　2024/04/08
Turing Scheme of Catalysis: Development of the Front-End of AI Lab for Electrocatalysis Invited

Hao Li

Seminar of Chinese Chemical Society　2024/04/06
The Cat-Universe: A “Data-Theory-Methodology-Experiment” Framework to Realize Catalyst Design Invited

Hao Li

国立研究開発法人物質・材料研究機構 | NIMS　2024/03/21
The Cat-Universe: Design of Catalysts by A Data-Driven Framework Invited

Hao Li

Seminar of University of California, Los Angeles (UCLA)　2024/03/14
The Cat-Universe: A “Data-Theory-Methodology-Experiment” Framework to Realize Catalyst Design Invited

Hao Li

Seminar of Department of Chemistry, Wayne State University, USA　2024/02/28
Fusing Theory and Experiments to Realize Materials Design Invited

Hao Li

11th Early Career Researchers Ensemble Workshop　2023/12/13
A “Data-Theory-Methodology-Experiment” Framework to Design Effective Materials for Hydrogen Generation and Utilization Invited

Hao Li

Materials Research Meeting (MRM 2023)　2023/12/13
Do's and Don'ts in Computational Catalysis Invited

Hao Li

Seminar of The University of Sydney　2023/12/08
The Cat-Universe: A “Data-Theory-Methodology-Experiment” Framework to Realize Catalyst Design Invited

Hao Li

Seminar of The University of Adelaide　2023/12/05
The Cat-Universe: A “Data-Theory-Methodology-Experiment” Framework to Realize Catalyst Design Invited

Hao Li

ISGTCO2 International Symposium　2023/12/01
A “Data-Theory-Methodology-Experiment” Framework to Realize Materials Design Invited

Hao Li

CRCMS International Symposium　2023/11/29
A “Data-Theory-Methodology-Experiment” Framework to Realize Materials Design Invited

Hao Li

International Conference on Carbon Resources to Chemicals, China　2023/11/01
Searching for Low-Cost and Stable Transition Metal X-ide Materials for Electrocatalytic Hydrogen Generation and Utilization Invited

Hao Li

Tsinghua-Tohoku University Joint Workshop　2023/10/27
A “Data-Theory-Methodology-Experiment” Framework to Realize Materials Design Invited

Hao Li

Seminar with the Delegation of Science and Technology from the Embassy of France　2023/09/01
The Rational Design and Understanding of CO2 Reduction Catalysts Invited

Hao Li

Seminar of Carbon-based Energy and Chemical Engineering, Taiyuan University of Technology　2023/07/01
A “Data-Theory-Methodology-Experiment” Framework for Catalyst Design Invited

Hao Li

Seminar of Tsinghua University　2023/06/15
Catalyst Engineering for A Sustainable Future Invited

Hao Li

Seminar of North China Electricity Power University (Baoding)　2023/06/12
Data-driven Design of Effective Catalysts Invited

Hao Li

Seminar of Yanshan University　2023/06/09
A “Data-Theory-Methodology-Experiment” Framework for Effective Catalyst Design Invited

Hao Li

Seminar of University of Science and Technology of China　2023/05/13
Exploring the Catalysis Universe Invited

Hao Li

Seminar of Hefei University of Technology　2023/05/10
Understanding Experimental Observations based on Catalysis Theory Invited

Hao Li

Seminar of East China University of Science and Technology　2023/05/09
A “Data-Theory-Methodology-Experiment” Framework to Realize Materials Design Invited

Hao Li

The University of Cambridge – AIMR Workshop　2023/04/27
A “Data-Theory-Methodology-Experiment” Framework to Realize Catalyst Design Invited

Hao Li

Imperial College London-AIMR Joint Workshop　2023/04/21
Is Machine Learning the Only Way-out of Computational Materials? Invited

Hao Li

2nd International Conference on Data Driven Materials Innovation and Carbon Neutrality　2023/02/27
The Cat-Universe: Design of Catalysts by A Data-Driven Framework Invited

Hao Li

2nd International Conference on Data Driven Materials Innovation and Carbon Neutrality　2023/02/25
Explore the Role of Neutral Molecules in Closo-type Metal Hydride Electrolytes

Hao Li

Early Career Researchers Ensemble Workshop　2023/02/16
The Cat-Universe: Design of Catalysts by A Data-Driven Framework Invited

Hao Li

Joint Seminar of Aarhus University, Purdue University, and Tohoku University　2023/02/08
The Cat-Universe: Design of Catalysts by A Data-Driven Framework Invited

Hao Li

Seminar of School of Chemical Engineering, The University of Manchester, UK　2023/01/23
The Cat-Universe: Design of Catalysts by A Data-Driven Framework Invited

Hao Li

Seminar of School of Chemical Engineering, The University of Sydney, Australia　2022/12/12
Design High-Performance Catalysts by a Data-Driven Framework Invited

Hao Li

Seminar of Beijing University of Chemical Technology　2022/11/04
The Role of Catalysis Theory and Data Science for a Sustainable Future Invited

Hao Li

Seminar of Research School of Chemistry, the Australian National University　2022/10/06
A Data-Driven Framework for Effective Catalyst Design Invited

Hao Li

Online Seminar of Sichuan University　2022/09/27
Design of Electrocatalysts by Materials Theory and Machine Learning Invited

Hao Li

Joint Meeting of the Tohoku Area Chemistry Societies　2022/09/17
Reactions at Alloy Surfaces Invited

Hao Li

Catalysis and Modeling Symposium　2022/09/13
Design of Materials by Theory

Hao Li

33rd IUPAP Conference on Computational Physics (CCP 2022)　2022/08/05
How to Precisely Design Catalysts by Materials Theory and Data-Science Invited

Hao Li

Online Seminar of Harbin Institute of Technology　2022/08/03
Introduction to a Collaborative Materials Design Framework of Hao Li Lab Invited

Hao Li

Tohoku University – University of Melbourne Joint Workshop　2022/07
Exploring the “Catalysis Universe” from Data and Theory Invited

Hao Li

AIMR Tea-Time Talk　2022/04
Design of CO2 Reduction Electrocatalysts Using Materials Theory and Machine Learning Invited

Hao Li

Online seminar of Qingdao University　2022/04
Design of Catalysts Realized by Materials Theory and Machine Learning Invited

Hao Li

The University of Cambridge – AIMR Workshop　2022/04
Design of Catalysts Realized by Materials Theory and Machine Learning Invited

Hao Li

ACS National Meeting　2022/03
Design of Catalysts Realized by Materials Theory and Machine Learning Invited

Hao Li

Seminar of School of Chemical Engineering, The University of Queensland, Australia　2022/01
Design of Catalysts Realized by Materials Theory and Machine Learning Invited

Hao Li

Seminar of Department of Chemical Engineering, Polytechnique Montréal, Canada　2021/10
Design of Catalysts Realized by Materials Theory and Machine Learning Invited

Hao Li

Seminar of School of Energy and Environment, City University of Hong Kong, China　2021/09
Reducing the Complexity in Catalyst Design by Mathematical Modeling Invited

Hao Li

Seminar of School of Mathematics, UCT Prague, Czech Republic　2021/07
Reducing the Complexity in Catalyst Design Invited

Hao Li

Seminar of Department of Chemistry, Illinois Institute of Technology, Chicago IL　2021/06
Combining Theory, Methodology, and Experiments for the Design of Catalytic Materials Invited

Hao Li

Seminar of Catalysis Research Center, Technical University of Munich, Germany　2021/04
Reducing the Complexity in Catalyst Design Invited

Hao Li

Seminar of Chemistry, University of Akron, Akron OH　2021/04
Reducing the Complexity in Catalyst Design Invited

Seminar of NCCR Catalysis, ETH Zürich, Switzerland　2021/04
Modeling of Catalytic Reactions at Alloy Surfaces Invited

Hao Li

Seminar of School of Energy, North China Electric Power University　2020/06
Unifying Theory, Modeling, and Experiments in Chemistry Invited

Hao Li

Chemistry Seminar in Princeton University, Princeton NJ　2019/09
TensorFlow- and Keras-Based Machine Learning Frameworks for Fitting Potential Energy Surfaces: A Collaborative Project Originated in IPAM Invited

Hao Li

Reunion Conference for EL2017, IPAM CA　2019/06
New Design Strategy for Effective Alloy Catalysts Invited

Hao Li

CCE-2019, Houston TX　2019/02
How to Train a Precise Neural Network for Atomistic Simulation Invited

Hao Li

UT Summer Semester　2018/06
The Cat-Universe: A “Data-Theory-Methodology-Experiment” Framework to Realize Catalyst Design Invited

Hao Li

Summer Workshop on AI for Materials　2023/07/06

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Research Projects 24

Tailoring high-purity carbon from methane abatement via Joule-heating

Yuan Chen, Hao Li

Offer Organization: Australian Research Council (ARC)

System: Discovery Project (DP)

Institution: The University of Sydney, Tohoku University

2025/01 - 2028/12
Explore Highly Effective Transition Metal Oxide Catalysts for Electrolytic Propylene Epoxidation

LI HAO

Offer Organization: 日本学術振興会

System: 科学研究費助成事業

Category: 基盤研究(B)

Institution: 東北大学

2025/04/01 - 2028/03/31
Enable Sustainable Chemical Production by Multi-scale Electrode Engineering

Li Wei, Hao Li

Offer Organization: Linkage Projects (LP), Australian Research Council (ARC)

Institution: The University of Sydney, Tohoku University

2025/01 - 2027/12
New Tools to Accelerate DFT Calculations: Develop a "Physical Hessian Matrix" Preconditioner Based on Machine Learning Force Field

LI HAO

Offer Organization: 日本学術振興会

System: 科学研究費助成事業

Category: 学術変革領域研究(A)

Institution: 東北大学

2025/04/01 - 2027/03/31
Degradation of Atomically Dispersed M-N-C Carbon Catalysts in Acidic Media

Yuan Chen, Hao Li

Offer Organization: Australian Research Council (ARC)

System: Discovery Project (DP)

Institution: The University of Sydney; Tohoku University

2023/02 - 2026/01
The Search and Construction of CO2RR Electrocatalysts Initialized by Data Science

Hao Li

Offer Organization: Foundation of State Key Laboratory of Coal Conversion

2024/01 - 2025/12
Data-Driven Exploration of Transition Metal X-ide CO2 Reduction Catalysts

Qiang Wang, Hao Li

Offer Organization: Key International S&T Cooperation Project of Shanxi

Institution: Chinese Academy of Sciences; Tohoku University

2024/01 - 2025/12
Theoretical Study of Electrocatalytic Alkene Epoxidation and Related Catalyst Design

Hao Li

Offer Organization: Shanxi Supercomputing Center

2023/09 - 2025/08
アンモニア合成電気化学触媒の反応活性に影響する磁気特性の起源の解明

LI HAO

Offer Organization: 日本学術振興会

System: 科学研究費助成事業

Category: 特別研究員奨励費

Institution: 東北大学

2023/07/26 - 2025/03/31
Explore the Origin of the Oxygen Reduction Performance of Atomically Dispersed Transition Metal-Nitrogen-Carbon (M-N-C) Catalysts

LI HAO

Offer Organization: 日本学術振興会

System: 科学研究費助成事業若手研究

Category: 若手研究

Institution: 東北大学

2023/04/01 - 2025/03/31
Explore High-Performance Hydrogen Evolution Electrocatalysts Initialized by Data Mining

Hao Li

Offer Organization: AIMR Fusion Research

2024/04 - 2025/03
Searching for Low-Cost and Stable Transition Metal X-ide Materials for Electrocatalytic Hydrogen Generation and Utilization

Hao Li

System: Tohoku-Tsinghua Collaborative Research Fund

Institution: Tohoku University

2023/05 - 2025/03
From Sunlight and CO2 to Liquid Methanol: A Novel Non-Thermal Plasma Technology for CO2 Hydrogenation to Liquid Methanol at Ambient Temperature and Pressure

Yunxia Yang, Tony Murphy, Annemie Bogaerts, Xin Tu, Hao Li, Bernt Johannessen

Offer Organization: Energy Resources in Energy Business Unit, CSIRO, Australia

Institution: CSIRO; University of Antwerp; University of Liverpool; Tohoku University

2024 - 2025
International Collaborative Project: Conversion of Carbon-based Materials into Value-added Chemicals

Wenying Li, Hao Li, Huiling Zheng

Offer Organization: National Key R&D Program of China

Institution: Taiyuan University of Technology; Tohoku University

2022 - 2025
Fusing Ab Initio Computational and Mathematical Methods with Experiments to Probe the Surface Reconstruction of SnXm (X=O/S; m=1/2) Materials Under Electrocatalytic Conditions

Hao Li, Tianyi Wang, Hirofumi Oka, Akichika Kumatani, Yuhang Huang

Offer Organization: AIMR Fusion Research

2024/01 - 2024/05
Search for Stable, Active, and Cost- effective TMXA/TMXB Heterostructure Materials for Electrocatalysis

Hao Li, Xintong Zhao, Li Wei

Offer Organization: Ensemble Grants for Early Career Researchers 2023

2023/06 - 2024/03
Explore the Performance of Closotype Metal Hydride Electrolytes with Large-size Neutral Molecules

Hao Li, Kazuaki Kisu, Egon Campos dos Santos

Offer Organization: 2023 Ensemble Continuation Grant, Tohoku University

2023 - 2024
Design and Synthesis of Ammonia Decomposition Catalysts for Hydrogen Production

Wanglai Cen, Hao Li, Chenghua Sun

Offer Organization: Key Program for International S&T Cooperation Projects of Sichuan

Institution: Sichuan University; Tohoku University; Swinburne University of Technology

2023 - 2024
Theoretical Analysis and Experimental Verification of Catalytic Methanol Synthesis by CO/CO2 Hydrogenation

Hao Li

Offer Organization: State Key Laboratory of Clean and Efficient Coal Utilization of Taiyuan University of Technology

Institution: Tohoku University

2023 - 2024
Screening of Transition Metal Oxide Electrodes based on Data Mining and Theoretical Calculations

Hao Li

Offer Organization: Iwatani Science and Technology Research Grant

Institution: Tohoku University

2023 - 2024
革新水素貯蔵－水素反応の精密解析とデジタル技術の援用－

Offer Organization: 国立研究開発法人科学技術振興機構（JST）

System: 革新的ＧＸ技術創出事業（ＧｔｅＸ）

2023/10 -
Analysis of the Role of Neutral Molecules in Complex Hydride Ionic Conductors

Hao Li, Kazuaki Kisu, Egon Campos dos Santos

Offer Organization: Ensemble Grants for Early Career Researchers 2022

Institution: Tohoku University

2022/06 - 2023/03
Designing Ultrahigh Performance Molecular Electrocatalysts for Next-Generation Energy Devices

Hao Li, Hiroshi Yabu, Akichika Kumatani, Di Zhang

Offer Organization: AIMR Fusion Research

Institution: Tohoku University

2022 - 2023
Sustainable Solar to Chemical Transformation for Water Treatment

Hao Li, Li Wei

Offer Organization: International SDG Collaboration Program of The University of Sydney

Institution: Tohoku University; The University of Sydney

2022 - 2022

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Teaching Experience 3

Machine Learning in Computational Materials　Computation GO
Concepts in Heterogeneous Catalysis　Technical University of Denmark
Physical and Computational Chemistry　The University of Texas at Austin

Media Coverage 2

Interview with JMI’s new Associate Editor--Professor Hao Li: Insights into AI for Materials

Journal of Materials Informatics　https://www.oaepublish.com/news/jmi.790

2024/05

Type: Internet
Conversation with a Hindawi Editor: Prof. Hao Li

https://www.hindawi.com/post/conversation-hindawi-editor-prof-hao-li/

2022/06

Type: Internet

Academic Activities 25

Founding Editor-in-Chief

2025/07/01 - Present

Activity type: Peer review
Editorial Board

2025/05 - Present

Activity type: Scientific advice/Review
Section Editor-in-Chief

2025/05/01 - Present

Activity type: Peer review
Editor-in-Chief

2025 - Present

Activity type: Peer review
Editorial Board

2025 - Present

Activity type: Scientific advice/Review
Editorial Board

2024/07 - Present

Activity type: Scientific advice/Review
Associate Editor

2024 - Present

Activity type: Scientific advice/Review
Guest Editor

2023 - Present

Activity type: Scientific advice/Review
Invited Lead Guest Editor

2019 - Present

Activity type: Academic society, research group, etc.
Evaluator of Global University Ranking

2023 - 2024

Activity type: Other
Associate Editor

2022/01 - 2024

Activity type: Academic society, research group, etc.
Chair

2023/02/25 - 2023/02/27

Activity type: Competition, symposium, etc.
Grant Proposal Referee

2023 - 2023

Activity type: Scientific advice/Review
External Referee for Faculty Recruitment

2023 - 2023

Activity type: Scientific advice/Review
Referee of Ph.D. Dissertation

2023 - 2023

Activity type: Scientific advice/Review
Grant Proposal Referee

2023 - 2023

Activity type: Scientific advice/Review
International Referee for Faculty Promotion

2023 - 2023

Activity type: Scientific advice/Review
External Co-Supervisor

2021 - 2022

Activity type: Academic society, research group, etc.
Invited Lead Guest Editor

2020 - 2022

Activity type: Peer review
Chair

2024/03/05 -

Activity type: Competition, symposium, etc.
Grant Proposal Referee

2024 -

Activity type: Scientific advice/Review
Section Chair

2023/11/01 -

Activity type: Competition, symposium, etc.
Committee for Postdoc Defense

2023/08/30 -

Activity type: Academic society, research group, etc.
Grant Proposal Referee

2023 -

Activity type: Scientific advice/Review
External Committee for Postdoc Defense

2023 -

Activity type: Academic society, research group, etc.

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Other 3

HERO: Hessian Engineering for Atomistic Relaxation Optimization

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Hessian Engineering for Atomistic Relaxation Optimization (HERO) is a toolkit that speeds up DFT optimization by tuning the Hessian information: https://github.com/hero-dft/beta
CatMath - An Online Predictive Platform for Thermal + Electrocatalysis

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CatMath - An Online Predictive Platform for Thermal + Electrocatalysis: https://doi.org/10.50974/0002000003
Dynamic Database of Solid-State Electrolyte (DDSE)

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A dynamic database of solid-state electrolyte (DDSE) picturing all-solid-state batteries: https://doi.org/10.50974/00137195