東北大学研究者紹介

リ　ハオ

Li Hao

所属

高等研究機構材料科学高等研究所　数学連携グループ

職名

准教授

学位

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

researchmap

https://researchmap.jp/haoli

J-GLOBAL ID

202201004400489099

e-Rad 研究者番号

50967198

ORCID

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

経歴 4

2023年～継続中

The University of Queensland　ARC Centre of Excellence for Green Electrochemical Transformation of Carbon Dioxide
2022年4月～継続中

東北大学　材料科学高等研究所　ジュニア主任研究者, 准教授
2020年1月～ 2022年3月

Technical University of Denmark　Catalysis Theory Center, Department of Physics　Postdoctoral Researcher
2015年9月～ 2019年12月

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

学歴 3

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

2015年9月～ 2019年12月
University of California, Los Angeles　Institute for Pure & Applied Mathematics (IPAM)

2017年9月～ 2017年12月
Sichuan University　School of Chemistry

2011年9月～ 2015年6月

委員歴 6

AIMS Materials Science, AIMS Press　Editorial Board

2024年2月～継続中
Nano Materials Science (Journal), Elsevier　Youth Editorial Board

2023年7月～継続中
Frontiers of Chemical Science & Engineering (Journal), Springer　Youth Editorial Board

2023年1月～継続中
Frontiers of Physics (Journal), Springer　Youth Editorial Board

2022年6月～継続中
Energies (Journal)　Editorial Board Member

2021年～継続中
Advanced Powder Materials (Journal), Elsevier　Youth Editorial Board

2022年9月～ 2024年

︎全件表示 ︎最初の5件までを表示

所属学協会 1

American Chemical Society

2022年～継続中

研究キーワード 5

Digital Chemistry
Materials Theory
Catalysis Theory
Density Functional Theory
Artificial Intelligence

研究分野 5

自然科学一般 / 生物物理、化学物理、ソフトマターの物理 /
自然科学一般 / 数理物理、物性基礎 /
エネルギー / 地球資源工学、エネルギー学 /
ナノテク・材料 / 構造有機化学、物理有機化学 /
ナノテク・材料 / 基礎物理化学 /

受賞 23

Outstanding Reviewer

2024年3月　Chemical Communications, Royal Society of Chemistry
Excellent Young Editorial Board Member

2024年3月　Nano Materials Science, Elsevier
Core Research Cluster for Materials Science Award

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

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

2023年1月　Royal Society of Chemistry
Outstanding Review-Type Paper of Chemistry – A European Journal

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

2022年10月　Elsevier and Stanford University
Surface Science Young Investigator

2022年3月　American Chemical Society (ACS)
Most popular article in 2021 for Journal of Materials Chemistry A

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

2021年10月　Elsevier and Stanford University
AIChE Best Fundamental Paper Award

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

2020年3月　Royal Society of Chemistry
Finalist, ECR Reviewers' Choice Award

2019年9月　Publons
Emerging Investigators in Materials Chemistry

2019年5月　Royal Society of Chemistry
Graduate Student Professional Development Award

2019年2月　The University of Texas at Austin
2019 MDPI Sustainability Travel Award

2019年2月　MDPI
Crowd Favorite Research

2019年2月　UT Energy Week Research Showcase
Department Excellence Fellowship (Highest Fellowship in UT Chem)

2019年1月　Department of Chemistry, The University of Texas at Austin
University Graduate Continuing Fellowship (Highest Fellowship in UT Graduate School)

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

2018年9月　Publons
2017 Top (1%) Journal Reviewers in Materials Science

2017年9月　Publons
Most Valued Reviewers of Infrared Physics and Technology

2017年4月　Elsevier
2017 Hamilton/Schoch Fellowship

2017年1月　The University of Texas at Austin

︎全件表示 ︎最初の5件までを表示

論文 186

Reversible Hydrogen Electrode (RHE) Scale Dependent Surface Pourbaix Diagram at Different pH 査読有り

Heng Liu, Di Zhang, Yuan Wang, Hao Li

Langmuir　2024年3月29日

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 査読有り

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年3月20日

DOI： 10.1021/acsami.3c19112 　

ISSN：1944-8244 1944-8252
Dealing with the big data challenges in AI for thermoelectric materials 招待有り査読有り

Xue Jia, Alex Aziz, Yusuke Hashimoto, Hao Li

Science China Materials　2024年3月8日

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 招待有り査読有り

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

Materials Reports: Energy　2024年3月

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 招待有り査読有り

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

Advanced Energy and Sustainability Research　2024年2月16日

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 査読有り

Wei Xiong, Huhu Yin, Xiujing Xing, Hao Li

Journal of Chemical Education　2024年2月16日

DOI： 10.1021/acs.jchemed.3c01150 　

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

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

Small (Weinheim an der Bergstrasse, Germany)　2024年2月7日

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 査読有り

Xiaoyan Huang, Xiujing Xing, Wei Xiong, Hao Li

Carbon Letters　2024年2月2日

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 査読有り

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

Angewandte Chemie　2024年1月29日

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 査読有り

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

Advanced Materials　2024年1月25日

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 査読有り

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年1月23日

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 査読有り

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

Journal of the American Chemical Society　2024年1月12日

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 査読有り

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

Nature Communications　2024年1月6日

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>
Benchmarking pH-Field Coupled Microkinetic Modeling Against Oxygen Reduction in Large-Scale Fe-Azaphthalocyanine Catalysts 査読有り

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

Chemical Science　2024年

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 査読有り

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

Journal of Materials Chemistry A　2024年

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 SrCo0.4Fe0.6O3/CoFe2O4 Nanocomposite for Efficient Oxygen Evolution in Alkaline Media 査読有り

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

Small　2023年12月18日

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 査読有り

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

Small　2023年12月14日

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 査読有り

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年12月7日

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 査読有り

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

Energy Storage Materials　2023年12月

DOI： 10.1016/j.ensm.2023.103090 　

ISSN：2405-8297
Boosting Electrochemical CO2 Reduction via Surface Hydroxylation over Cu-Based Electrocatalysts 査読有り

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年12月1日

DOI： 10.1021/acscatal.3c02454 　

ISSN：2155-5435
Enhancing phenanthrene hydrogenation via controllable phosphate deposition over Ni2P/Al2O3 catalysts 査読有り

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

Chemical Engineering Science　282　119251-119251　2023年12月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.ces.2023.119251 　

ISSN：0009-2509
Cation‐Deficient Perovskites Greatly Enhance the Electrocatalytic Activity for Oxygen Reduction Reaction 査読有り

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年11月29日

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 査読有り

xiaoyan huang, Xiujing Xing, Wei Xiong, Hao Li

Energy & Fuels　2023年11月23日

DOI： 10.1021/acs.energyfuels.3c03517 　

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

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年11月9日
出版者・発行元：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 査読有り

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

ACS Nano　2023年11月6日
出版者・発行元：American Chemical Society ({ACS})
DOI： 10.1021/acsnano.3c07724 　

ISSN：1936-0851 1936-086X
The CatMath: an online predictive platform for thermal + electrocatalysis 査読有り

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年10月31日

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 査読有り

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年10月29日
出版者・発行元：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 査読有り

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

Fuel　349　128751-128751　2023年10月
出版者・発行元：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 査読有り

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

Nano Materials Science　2023年9月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.nanoms.2023.08.002 　

ISSN：2589-9651

eISSN：2589-9651

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All-solid-state batteries (ASSBs) are a class of safer and higher-energy-density materials compared to conventional devices, from which solid-state electrolytes (SSEs) are their essential components. To date, investigations to search for high ion-conducting solid-state electrolytes have attracted broad concern. However, obtaining SSEs with high ionic conductivity is challenging due to the complex structural information and the less-explored structure-performance relationship. To provide a solution to these challenges, developing a database containing typical SSEs from available experimental reports would be a new avenue to understand the structure-performance relationships and find out new design guidelines for reasonable SSEs. Herein, a dynamic experimental database containing >600 materials was developed in a wide range of temperatures (132.40–1261.60 K), including mono- and divalent cations (e.g., Li+, Na+, K+, Ag+, Ca2+, Mg2+, and Zn2+) and various types of anions (e.g., halide, hydride, sulfide, and oxide). Data-mining was conducted to explore the relationships among different variates (e.g., transport ion, composition, activation energy, and conductivity). Overall, we expect that this database can provide essential guidelines for the design and development of high-performance SSEs in ASSB applications. This database is dynamically updated, which can be accessed via our open-source online system.
Pd–Au–Cu Ternary Alloy Nanoparticles: Highly Tunable and Economical Nitrite Reduction Catalysts 査読有り

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

ACS Catalysis　11945-11953　2023年8月28日
出版者・発行元：American Chemical Society ({ACS})
DOI： 10.1021/acscatal.3c01676 　

ISSN：2155-5435
Dextran: A Multifunctional and Universal Electrolyte Additive for Aqueous Zn Ion Batteries 査読有り

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

Advanced Energy Materials　2023年8月13日
出版者・発行元：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 査読有り

Congxu Wu, Xiujing Xing, Wei Xiong, Hao Li

Diamond and Related Materials　110273-110273　2023年8月
出版者・発行元：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 査読有り

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年7月26日
出版者・発行元：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 査読有り

Congxu Wu, Wei Xiong, Hao Li

Carbon Letters　2023年7月18日
出版者・発行元：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? 査読有り

Weijie Yang, Zhenhe Jia, Binghui Zhou, Liugang Chen, Xun-Lei Ding, Long Jiao, Huiling Zheng, Zhengyang Gao, qiang, Hao Li

ACS Catalysis　9695-9705　2023年7月10日
出版者・発行元：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 査読有り

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

Journal of Colloid and Interface Science　2023年7月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.jcis.2023.07.151 　

ISSN：0021-9797
NO Oxidation Using H2O2 at a Single-Atom Iron Catalyst 査読有り

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

The Journal of Physical Chemistry C　2023年6月29日
出版者・発行元：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 査読有り

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

Small Structures　2023年6月27日
出版者・発行元：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 査読有り

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年6月22日
出版者・発行元：Wiley
DOI： 10.1002/aenm.202301162 　

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

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

ChemCatChem　2023年6月13日
出版者・発行元：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 招待有り査読有り

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

Advanced Energy and Sustainability Research　2023年5月25日
出版者・発行元：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 査読有り

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

Advanced Materials　2023年4月18日
出版者・発行元：Wiley
DOI： 10.1002/adma.202302462 　

ISSN：0935-9648 1521-4095
Topological Data analysis of Ion Migration Mechanism 査読有り

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年4月14日
出版者・発行元：{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 査読有り

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

Small Methods　2023年4月8日
出版者・発行元：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年4月7日
出版者・発行元：American Chemical Society (ACS)
DOI： 10.1021/scimeetings.3c00005
The role of single-boron of N-doped graphene for effective nitrogen reduction 査読有り

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

Journal of Materials Science & Technology　2023年4月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.jmst.2023.03.033 　

ISSN：1005-0302
The Surface States of Transition Metal X-ides under Electrocatalytic Conditions 招待有り査読有り

Heng Liu, Xue Jia, ANG CAO, Li Wei, Carmine D'Agostino, Hao Li

The Journal of Chemical Physics　2023年3月7日
出版者・発行元：{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 査読有り

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

Journal of Colloid and Interface Science　2023年3月
出版者・発行元：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 査読有り

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

Communications Chemistry　6　(1)　2023年1月6日
出版者・発行元：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 査読有り

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年

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 査読有り

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

Dalton Transactions　2023年
出版者・発行元：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 査読有り

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

Journal of Materials Chemistry A　2023年
出版者・発行元：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+ 査読有り

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

Dalton Transactions　2023年
出版者・発行元：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 招待有り査読有り

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

Chemical Communications　2023年
出版者・発行元：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 査読有り

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

Chemical Science　2023年
出版者・発行元：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 査読有り

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

Physical Chemistry Chemical Physics　2023年
出版者・発行元：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 招待有り査読有り

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

Inorganic Chemistry Frontiers　2023年
出版者・発行元：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>
Heterogeneous molecular Co–N–C catalysts for efficient electrochemical H2O2 synthesis 査読有り

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　2023年
出版者・発行元：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>
Design of Single-Atom Catalysts for Hg0 Oxidation Using H2O2 査読有り

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

The Journal of Physical Chemistry C　2022年12月12日
出版者・発行元：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) 査読有り

Yuzhi Liu, Shiya Wu, Wei Xiong, Hao Li

Advanced Materials Interfaces　2201631-2201631　2022年12月3日
出版者・発行元：Wiley
DOI： 10.1002/admi.202201631 　

ISSN：2196-7350
N-doped LaPO4: An effective Pt-free catalyst for electrocatalytic oxygen reduction 査読有り

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

Chem Catalysis　2022年12月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.checat.2022.11.008 　

ISSN：2667-1093
Understanding Trends in the NO Oxidation Activity of Single‐Atom Catalysts 査読有り

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年12月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.jece.2022.108744 　

ISSN：2213-3437
Efficient and stable noble-metal-free catalyst for acidic water oxidation 査読有り

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年12月
出版者・発行元：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 査読有り

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年12月
出版者・発行元：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 査読有り

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

Small　2206531-2206531　2022年11月29日
出版者・発行元：Wiley
DOI： 10.1002/smll.202206531 　

ISSN：1613-6810 1613-6829
Challenges and Opportunities of Transition Metal Oxides as Electrocatalysts 招待有り査読有り

Wei Xiong, Huhu Yin, Tianxing Wu, Hao Li

Chemistry – A European Journal　2022年11月13日
出版者・発行元：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 査読有り

Yunxiong Zeng, Xingyu Zhan, Hao Li, Xingyu Xiong, Bo Hong, yingchun xia, Yangbin Ding, Xinqing Wang

European Polymer Journal　111734-111734　2022年11月
出版者・発行元：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 査読有り

Shiya Wu, Wei Xiong, Hao Li

Journal of Alloys and Compounds　167863-167863　2022年11月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.jallcom.2022.167863 　

ISSN：0925-8388
Coordination Engineering of Single‐Atom Iron Catalysts for Oxygen Evolution Reaction 査読有り

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

ChemCatChem　2022年10月26日
出版者・発行元：Wiley
DOI： 10.1002/cctc.202201016 　

ISSN：1867-3880 1867-3899
A WS2/sepiolite composite with highly dispersed WS2 nanosheets for photocatalytic wastewater treatment 査読有り

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

Applied Clay Science　228　106576-106576　2022年10月
出版者・発行元：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 招待有り査読有り

Yuefeng Zhang, Ruijie Yang, Hao Li, Zhiyuan Zeng

Small　2203759-2203759　2022年9月19日
出版者・発行元：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 査読有り

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年8月
出版者・発行元：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 査読有り

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

Materials Today Energy　101133-101133　2022年8月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.mtener.2022.101133 　

ISSN：2468-6069
Design strategy of bifunctional catalysts for CO oxidation 査読有り

Yulu Liu, Chenghua Xu, Wanglai Cen, Hao Li

Fuel　320　123909-123909　2022年7月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.fuel.2022.123909 　

ISSN：0016-2361
Rare‐Earth Single‐Atom Catalysts: A New Frontier in Photo/Electrocatalysis 査読有り

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

Small Methods　2200413-2200413　2022年6月25日
出版者・発行元：Wiley
DOI： 10.1002/smtd.202200413 　

ISSN：2366-9608
Layer structured materials for ambient nitrogen fixation 査読有り

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年6月
出版者・発行元：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 査読有り

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年5月25日
出版者・発行元：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 査読有り

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年5月13日
出版者・発行元：Wiley
DOI： 10.1002/smll.202201311 　

ISSN：1613-6810 1613-6829
Electrocatalytic ammonia synthesis catalyzed by mesoporous nickel oxide nanosheets loaded with Pt nanoparticles 招待有り査読有り

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

Chinese Journal of Catalysis　43　(5)　1371-1378　2022年5月
出版者・発行元：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 査読有り

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

Applied Catalysis B: Environmental　305　121048-121048　2022年5月
出版者・発行元：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 査読有り

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

Chemistry – A European Journal　2022年4月12日
出版者・発行元：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 査読有り

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年4月
出版者・発行元：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 査読有り

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年3月8日
出版者・発行元：Wiley
DOI： 10.1002/adfm.202113209 　

ISSN：1616-301X 1616-3028
Opportunities and Challenges in Electrolytic Propylene Epoxidation 査読有り

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

The Journal of Physical Chemistry Letters　2057-2063　2022年2月25日
出版者・発行元：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 査読有り

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

ChemPhysChem　2022年2月23日
出版者・発行元：Wiley
DOI： 10.1002/cphc.202100841 　

ISSN：1439-4235 1439-7641
Stability and Activity of Cobalt Antimonate for Oxygen Reduction in Strong Acid 査読有り

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年2月16日
出版者・発行元：American Chemical Society ({ACS})
DOI： 10.1021/acsenergylett.1c02673 　

ISSN：2380-8195
The “Burst Effect” of Hydrogen Desorption in MgH2 Dehydrogenation 査読有り

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年
出版者・発行元：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 査読有り

Michaela Burke Stevens, Megha An, 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年
出版者・発行元：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 招待有り査読有り

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年
出版者・発行元：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 査読有り

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

Environmental Science: Nano　2022年
出版者・発行元：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 査読有り

Yuefeng Zhang, Zhiyuan Zeng, Hao Li

Journal of Materials Chemistry A　2022年
出版者・発行元：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 査読有り

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

Nanoscale　2022年
出版者・発行元：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 査読有り

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

Energy Storage Materials　42　118-128　2021年11月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.ensm.2021.07.027 　

ISSN：2405-8297
Understanding Trends in Ethylene Epoxidation on Group IB Metals 査読有り

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

ACS Catalysis　12052-12057　2021年9月14日
出版者・発行元：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 査読有り

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

Journal of Catalysis　400　325-331　2021年8月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.jcat.2021.06.020 　

ISSN：0021-9517
Factors that influence hydrogen binding at metal-atop sites 査読有り

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

The Journal of Chemical Physics　155　(2)　024703-024703　2021年7月14日
出版者・発行元：{AIP} Publishing
DOI： 10.1063/5.0056774 　

ISSN：0021-9606 1089-7690
Calculations of Hydrogen Associative Desorption on Mono- and Bimetallic Catalysts 査読有り

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

The Journal of Physical Chemistry C　125　(22)　12028-12037　2021年6月10日
出版者・発行元：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 招待有り査読有り

Jiang Xu, Hao Li, Gregory V. Lowry

Accounts of Materials Research　2021年6月1日
出版者・発行元：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 査読有り

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

Nature Catalysis　2021年5月24日
出版者・発行元：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 査読有り

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

Environmental Chemistry Letters　2021年5月4日
出版者・発行元：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 査読有り

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

Small　17　(13)　2007249-2007249　2021年4月
出版者・発行元：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 査読有り

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年4月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.nanoen.2020.105727 　

ISSN：2211-2855
Li–Zn Overlayer to Facilitate Uniform Lithium Deposition for Lithium Metal Batteries 査読有り

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年3月3日
出版者・発行元：American Chemical Society ({ACS})
DOI： 10.1021/acsami.0c21195 　

ISSN：1944-8244 1944-8252

eISSN：1944-8252

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The highly reactive nature and rough surface of Li foil can lead to the uncontrollable formation of Li dendrites when employed as an anode in a lithium metal battery. Thus, it could be of great practical utility to create uniform, electrochemically stable, and "lithiophilic"surfaces to realize homogeneous deposition of Li. Herein, a LiZn alloy layer is deposited on the surface of Li foil by e-beam evaporation. The idea is to introduce a uniform alloy surface to increase the active area and make use of the Zn sites to induce homogeneous nucleation of Li. The results show that the alloy film protected the Li metal anode, allowing for a longer cycling life with a lower deposition overpotential over a pure-Li metal anode in symmetric Li cells. Furthermore, full cells pairing the modified lithium anode with a LiFePO4 cathode showed an incremental increase in Coulombic efficiency compared with pure-Li. The concept of using only an alloy modifying layer by an in-situ e-beam deposition synthesis method offers a potential method for enabling lithium metal anodes for next-generation lithium batteries.
Co–Fe–Cr (oxy)Hydroxides as Efficient Oxygen Evolution Reaction Catalysts 査読有り

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年3月
出版者・発行元：Wiley
DOI： 10.1002/aenm.202003412 　

ISSN：1614-6832 1614-6840
One-Dimensional van der Waals Heterostructures as Efficient Metal-Free Oxygen Electrocatalysts 査読有り

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年2月23日
出版者・発行元：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 査読有り

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年2月16日
出版者・発行元：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 査読有り

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

ACS Catalysis　11　(3)　1780-1786　2021年2月5日
出版者・発行元：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 査読有り

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

Environmental Science: Nano　2021年
出版者・発行元：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 査読有り

Hao Li, Weijie Yang, Chongchong Wu, Jiang Xu

Physical Chemistry Chemical Physics　2021年
出版者・発行元：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 招待有り査読有り

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

Chemical Communications　2021年
出版者・発行元：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 査読有り

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年
出版者・発行元：Royal Society of Chemistry ({RSC})
DOI： 10.1039/d1ma00130b 　

ISSN：2633-5409

eISSN：2633-5409

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The effects of self-oxidation and Fe incorporation in a Ni3N electrocatalyst towards its water oxidation activity were examined in alkaline media.
Emulsion-template synthesis of mesoporous nickel oxide nanoflowers composed of crossed nanosheets for effective nitrogen reduction 査読有り

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

Dalton Transactions　50　(17)　5835-5844　2021年
出版者・発行元：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 査読有り

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

Journal of Materials Chemistry A　9　(7)　4184-4192　2021年
出版者・発行元：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 査読有り

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年
出版者・発行元：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 査読有り

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年12月30日
出版者・発行元：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 査読有り

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

Small　16　(52)　2004709-2004709　2020年12月
出版者・発行元：Wiley
DOI： 10.1002/smll.202004709 　

ISSN：1613-6810 1613-6829
Hydrogen generation during the purification of metallurgical-grade silicon 査読有り

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

International Journal of Hydrogen Energy　2020年11月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.ijhydene.2020.10.117 　

ISSN：0360-3199
Octahedral Coordinated Trivalent Cobalt Enriched Multimetal Oxygen‐Evolution Catalysts 査読有り

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年11月
出版者・発行元：Wiley
DOI： 10.1002/aenm.202002593 　

ISSN：1614-6832 1614-6840
Dechlorination and defluorination capability of sulfidized nanoscale zerovalent iron with suppressed water reactivity 査読有り

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

Chemical Engineering Journal　400　125900-125900　2020年11月
出版者・発行元：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 査読有り

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

Environmental Science & Technology　54　(20)　13294-13303　2020年10月20日
出版者・発行元：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 査読有り

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年10月7日
出版者・発行元：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 査読有り

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年9月21日
出版者・発行元：American Chemical Society ({ACS})
DOI： 10.1021/acssuschemeng.0c04759 　

ISSN：2168-0485

eISSN：2168-0485

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Metallic vanadium carbide (V8C7) with cubic symmetry is examined as an oxygen evolution reaction (OER) precatalyst in alkaline media. Herein, we used quasi in situ scanning electron microscopy and energy-dispersive X-ray spectrometry to investigate the structural transformation of the precatalyst V8C7 microparticles during extended cyclic voltammetric (CV) OER testing. Interestingly, an anisotropic morphological transformation (from a distorted sphere to a cuboid) of V8C7 was observed. Our theoretical and experimental results strongly suggest that this morphological change happens due to the selective self-oxidation and dissolution of the V8C7(110) and (111) surfaces and the subsequent exposure of the relatively stable (100), (010), and (001) surfaces. These results also suggest that these stable facets are preferable for the OER, and a current density of 10 mA·cm-2 was delivered at an overpotential of 503 mV after the extended CV OER testing.
Correlating surface chemistry and hydrophobicity of sulfidized nanoscale zerovalent iron with its reactivity and selectivity for denitration and dechlorination 査読有り

Zhen Cao, Hao Li, Xinhua Xu, Jiang Xu

Chemical Engineering Journal　394　124876-124876　2020年8月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.cej.2020.124876 　

ISSN：1385-8947
PdAg Alloy Nanocatalysts: Toward Economically Viable Nitrite Reduction in Drinking Water 査読有り

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年7月17日
出版者・発行元：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 査読有り

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

ACS Catalysis　10　(14)　7915-7921　2020年7月17日
出版者・発行元：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 査読有り

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年7月17日
出版者・発行元：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 査読有り

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

Advanced Materials　32　(30)　2003134-2003134　2020年7月
出版者・発行元：Wiley
DOI： 10.1002/adma.202003134 　

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

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

The Journal of Chemical Physics　152　(22)　224102-224102　2020年6月14日
出版者・発行元：{AIP} Publishing
DOI： 10.1063/5.0007391 　

ISSN：0021-9606 1089-7690
Recent advances in carbon dioxide utilization 査読有り

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年6月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.rser.2020.109799 　

ISSN：1364-0321
Hydrogen coverage dependent C C hydrogenation activity on Rh(1 1 1) 査読有り

Hao Li, Zhao Ding

Chemical Physics Letters　746　137287-137287　2020年5月
出版者・発行元：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 査読有り

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年4月
出版者・発行元：Wiley
DOI： 10.1002/adma.201906910 　

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

Zhao Ding, Hao Li, Leon Shaw

Chemical Engineering Journal　385　123856-123856　2020年4月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.cej.2019.123856 　

ISSN：1385-8947
Catalytic reactions at alloy surfaces

Li, Hao

2020年3月27日
出版者・発行元：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 査読有り

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年2月
出版者・発行元：Wiley
DOI： 10.1002/adfm.201905665 　

ISSN：1616-301X 1616-3028
Thiocyanate-Modified Silver Nanofoam for Efficient CO2 Reduction to CO 査読有り

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

ACS Catalysis　10　(2)　1444-1453　2020年1月17日
出版者・発行元：American Chemical Society ({ACS})
DOI： 10.1021/acscatal.9b04633 　

ISSN：2155-5435
Mechanism of hydrogen storage on Fe3B 査読有り

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

Chemical Communications　56　(91)　14235-14238　2020年
出版者・発行元：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 査読有り

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

Physical Chemistry Chemical Physics　22　(45)　26216-26222　2020年
出版者・発行元：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 招待有り査読有り

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年
出版者・発行元：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 査読有り

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

Journal of Materials Chemistry A　8　(17)　8421-8429　2020年
出版者・発行元：Royal Society of Chemistry ({RSC})
DOI： 10.1039/c9ta13711d 　

ISSN：2050-7488 2050-7496

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PdxIr(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 招待有り査読有り

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年
出版者・発行元：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 招待有り査読有り

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年
出版者・発行元：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 査読有り

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

Chemistry of Materials　31　(24)　10225-10235　2019年12月24日
出版者・発行元：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 査読有り

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

ACS Nano　13　(11)　13225-13234　2019年11月26日
出版者・発行元：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 査読有り

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

Molecular Catalysis　477　110547-110547　2019年10月
出版者・発行元：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 査読有り

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

ACS Catalysis　9　(9)　7957-7966　2019年9月6日
出版者・発行元：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 査読有り

Hao Li, Dan Yan, Zhien Zhang, Eric Lichtfouse

Environmental Chemistry Letters　17　(3)　1397-1404　2019年9月
出版者・発行元：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 査読有り

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年7月
出版者・発行元：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 査読有り

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

ACS Catalysis　9　(5)　4516-4525　2019年5月3日
出版者・発行元：American Chemical Society ({ACS})
DOI： 10.1021/acscatal.8b04820 　

ISSN：2155-5435
Data-Mining for Processes in Chemistry, Materials, and Engineering 招待有り査読有り

Hao Li, Zhien Zhang, Zhe-Ze Zhao

Processes　7　(3)　151-151　2019年3月11日
出版者・発行元：{MDPI} {AG}
DOI： 10.3390/pr7030151 　

ISSN：2227-9717

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<jats:p>With the rapid development of machine learning techniques, data-mining for processes in chemistry, materials, and engineering has been widely reported in recent years. In this discussion, we summarize some typical applications for process optimization, design, and evaluation of chemistry, materials, and engineering. Although the research and application targets are various, many important common points still exist in their data-mining. We then propose a generalized strategy based on the philosophy of data-mining, which should be applicable for the design and optimization targets for processes in various fields with both scientific and industrial purposes.</jats:p>
Big to Small: Ultrafine Mo 2 C Particles Derived from Giant Polyoxomolybdate Clusters for Hydrogen Evolution Reaction 査読有り

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年3月
出版者・発行元：Wiley
DOI： 10.1002/smll.201900358 　

ISSN：1613-6810 1613-6829
Non-Monotonic Trends of Hydrogen Adsorption on Single Atom Doped g-C3N4 査読有り

Hao Li, Zhien Zhang, Zhijian Liu

Catalysts　9　(1)　84-84　2019年1月14日
出版者・発行元：{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) 招待有り査読有り

Hao Li, Wenrui Chai, Graeme Henkelman

Journal of Materials Chemistry A　7　(41)　23868-23877　2019年
出版者・発行元：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 査読有り

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年12月7日
出版者・発行元：American Chemical Society ({ACS})
DOI： 10.1021/acscatal.8b02103 　

ISSN：2155-5435
Effects of ensembles, ligand, and strain on adsorbate binding to alloy surfaces 査読有り

Hao Li, Kihyun Shin, Graeme Henkelman

The Journal of Chemical Physics　149　(17)　174705-174705　2018年11月7日
出版者・発行元：{AIP} Publishing
DOI： 10.1063/1.5053894 　

ISSN：0021-9606 1089-7690
Ethanol Decomposition on Pd–Au Alloy Catalysts 査読有り

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

The Journal of Physical Chemistry C　122　(38)　22024-22032　2018年9月27日
出版者・発行元：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 査読有り

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

Nanomaterials　8　(8)　589-589　2018年8月3日
出版者・発行元：{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 査読有り

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

Journal of CO2 Utilization　26　152-159　2018年7月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.jcou.2018.04.025 　

ISSN：2212-9820
Mining the intrinsic trends of CO2 solubility in blended solutions 査読有り

Hao Li, Zhien Zhang

Journal of CO2 Utilization　26　496-502　2018年7月
出版者・発行元：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 査読有り

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

Renewable Energy　118　527-535　2018年4月
出版者・発行元：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 査読有り

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

The Journal of Physical Chemistry C　122　(5)　2712-2716　2018年2月8日
出版者・発行元：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 査読有り

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

Environmental Science and Pollution Research　25　(4)　3510-3517　2018年2月
出版者・発行元：Springer Science and Business Media {LLC}
DOI： 10.1007/s11356-017-0708-5 　

ISSN：0944-1344 1614-7499
A computational study of supported Cu-based bimetallic nanoclusters for CO oxidation 査読有り

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

Physical Chemistry Chemical Physics　20　(11)　7508-7513　2018年
出版者・発行元：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 査読有り

Hao Li, Zhijian Liu

Handbook of Research on Power and Energy System Optimization　55-74　2018年
出版者・発行元：{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 査読有り

Hao Li, Graeme Henkelman

The Journal of Physical Chemistry C　121　(49)　27504-27510　2017年12月14日
出版者・発行元：American Chemical Society ({ACS})
DOI： 10.1021/acs.jpcc.7b09953 　

ISSN：1932-7447 1932-7455
Application of Artificial Neural Networks for Catalysis: A Review 招待有り査読有り

Hao Li, Zhien Zhang, Zhijian Liu

Catalysts　7　(10)　306-306　2017年10月18日
出版者・発行元：{MDPI} {AG}
DOI： 10.3390/catal7100306 　

ISSN：2073-4344
Computationally Assisted STEM and EXAFS Characterization of Tunable Rh/Au and Rh/Ag Bimetallic Nanoparticle Catalysts 査読有り

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, Richard M. Crooks, Graeme A. Henkelman

Microscopy and Microanalysis　23　(S1)　2030-2031　2017年7月
出版者・発行元：Cambridge University Press ({CUP})
DOI： 10.1017/s1431927617010819 　

ISSN：1431-9276 1435-8115
Rapid Synthesis of RhPd Alloy Nanocatalysts 査読有り

Graham William Piburn, Hao Li, Pranaw Kunal, Graeme Henkelman, Simon Michael Humphrey

ChemCatChem　10　(1)　329-333　2017年7月
出版者・発行元：Wiley-Blackwell
DOI： 10.1002/cctc.201701133 　

ISSN：1867-3880 1867-3899
Quick Estimation Model for the Concentration of Indoor Airborne Culturable Bacteria: An Application of Machine Learning 査読有り

Zhijian Liu, Hao Li, Guoqing Cao

International Journal of Environmental Research and Public Health　14　(8)　857-857　2017年7月
出版者・発行元：{MDPI} {AG}
DOI： 10.3390/ijerph14080857 　

ISSN：1660-4601
Tunability of the Adsorbate Binding on Bimetallic Alloy Nanoparticles for the Optimization of Catalytic Hydrogenation 査読有り

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

Journal of the American Chemical Society　139　(15)　5538-5546　2017年4月7日
出版者・発行元：American Chemical Society ({ACS})
DOI： 10.1021/jacs.7b01653 　

ISSN：0002-7863 1520-5126
PdAu Alloy Nanoparticle Catalysts: Effective Candidates for Nitrite Reduction in Water 査読有り

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

ACS Catalysis　7　(5)　3268-3276　2017年4月6日
出版者・発行元：American Chemical Society ({ACS})
DOI： 10.1021/acscatal.6b03647 　

ISSN：2155-5435
Mechanistic insights on ethanol dehydrogenation on Pd–Au model catalysts: a combined experimental and DFT study 査読有り

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年
出版者・発行元：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 査読有り

Hao Li, Zhijian Liu, Kejun Liu, Zhien Zhang

International Journal of Photoenergy　2017　1-10　2017年
出版者・発行元：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 査読有り

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

Solar Energy　142　61-67　2017年1月
出版者・発行元：Elsevier {BV}
DOI： 10.1016/j.solener.2016.12.015 　

ISSN：0038-092X
Microwave-Assisted Synthesis of PdxAu100–x Alloy Nanoparticles: A Combined Experimental and Theoretical Assessment of Synthetic and Compositional Effects upon Catalytic Reactivity 査読有り

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

ACS Catalysis　6　(8)　4882-4893　2016年6月
出版者・発行元：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 査読有り

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年5月
出版者・発行元：Informa {UK} Limited
DOI： 10.1080/15567036.2014.934412 　

ISSN：1556-7036 1556-7230
Extreme learning machine: a new alternative for measuring heat collection rate and heat loss coefficient of water-in-glass evacuated tube solar water heaters 査読有り

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

SpringerPlus　5　(1)　2016年5月
出版者・発行元：Springer Nature
DOI： 10.1186/s40064-016-2242-1 　

ISSN：2193-1801
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 査読有り

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

Applied Sciences　6　(1)　25-25　2016年1月
出版者・発行元：{MDPI} {AG}
DOI： 10.3390/app6010025 　

ISSN：2076-3417
Investigation of dust loading and culturable microorganisms of HVAC systems in 24 office buildings in Beijing 査読有り

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

Energy and Buildings　103　166-174　2015年9月
出版者・発行元：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 査読有り

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

Energies　8　(8)　8814-8834　2015年8月
出版者・発行元：{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 査読有り

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

Electronic Journal of Biotechnology　18　(4)　273-280　2015年7月
出版者・発行元：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 査読有り

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年3月11日
出版者・発行元：Wiley-Blackwell
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 査読有り

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

Tropical Journal of Pharmaceutical Research　14　(11)　2071-2071　2015年
出版者・発行元：African Journals Online ({AJOL})
DOI： 10.4314/tjpr.v14i11.17
Artificial Neural Networks-Based Software for Measuring Heat Collection Rate and Heat Loss Coefficient of Water-in-Glass Evacuated Tube Solar Water Heaters 査読有り

Zhijian Liu, Kejun Liu, Hao Li, Xinyu Zhang, Guangya Jin, Kewei Cheng, Peter E. Larsen

PLOS ONE　10　(12)　2015年
出版者・発行元：Public Library of Science ({PLoS})
DOI： 10.1371/journal.pone.0143624 　

ISSN：1932-6203
Infrared Spectroscopic Study on the Modified Mechanism of Aluminum-Impregnated Bone Charcoal 査読有り

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

Journal of Spectroscopy　2014　1-7　2014年
出版者・発行元：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 査読有り

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

Journal of Spectroscopy　2014　1-5　2014年
出版者・発行元：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 査読有り

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

The Scientific World Journal　2014　1-7　2014年
出版者・発行元：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>

︎全件表示 ︎最初の5件までを表示

講演・口頭発表等 55

What Can Theory Do For Us? 招待有り

Hao Li

Seminar of University of Science and Technology of China　2024年4月8日
Turing Scheme of Catalysis: Development of the Front-End of AI Lab for Electrocatalysis 招待有り

Hao Li

Seminar of Chinese Chemical Society　2024年4月6日
The Cat-Universe: A “Data-Theory-Methodology-Experiment” Framework to Realize Catalyst Design 招待有り

Hao Li

国立研究開発法人物質・材料研究機構 | NIMS　2024年3月21日
The Cat-Universe: Design of Catalysts by A Data-Driven Framework 招待有り

Hao Li

Seminar of University of California, Los Angeles (UCLA)　2024年3月14日
The Cat-Universe: A “Data-Theory-Methodology-Experiment” Framework to Realize Catalyst Design 招待有り

Hao Li

Seminar of Department of Chemistry, Wayne State University, USA　2024年2月28日
Fusing Theory and Experiments to Realize Materials Design 招待有り

Hao Li

11th Early Career Researchers Ensemble Workshop　2023年12月13日
A “Data-Theory-Methodology-Experiment” Framework to Design Effective Materials for Hydrogen Generation and Utilization 招待有り

Hao Li

Materials Research Meeting (MRM 2023)　2023年12月13日
Do's and Don'ts in Computational Catalysis 招待有り

Hao Li

Seminar of The University of Sydney　2023年12月8日
The Cat-Universe: A “Data-Theory-Methodology-Experiment” Framework to Realize Catalyst Design 招待有り

Hao Li

Seminar of The University of Adelaide　2023年12月5日
The Cat-Universe: A “Data-Theory-Methodology-Experiment” Framework to Realize Catalyst Design 招待有り

Hao Li

ISGTCO2 International Symposium　2023年12月1日
A “Data-Theory-Methodology-Experiment” Framework to Realize Materials Design 招待有り

Hao Li

CRCMS International Symposium　2023年11月29日
A “Data-Theory-Methodology-Experiment” Framework to Realize Materials Design 招待有り

Hao Li

International Conference on Carbon Resources to Chemicals, China　2023年11月1日
Searching for Low-Cost and Stable Transition Metal X-ide Materials for Electrocatalytic Hydrogen Generation and Utilization 招待有り

Hao Li

Tsinghua-Tohoku University Joint Workshop　2023年10月27日
A “Data-Theory-Methodology-Experiment” Framework to Realize Materials Design 招待有り

Hao Li

Seminar with the Delegation of Science and Technology from the Embassy of France　2023年9月1日
The Rational Design and Understanding of CO2 Reduction Catalysts 招待有り

Hao Li

Seminar of Carbon-based Energy and Chemical Engineering, Taiyuan University of Technology　2023年7月1日
A “Data-Theory-Methodology-Experiment” Framework for Catalyst Design 招待有り

Hao Li

Seminar of Tsinghua University　2023年6月15日
Catalyst Engineering for A Sustainable Future 招待有り

Hao Li

Seminar of North China Electricity Power University (Baoding)　2023年6月12日
Data-driven Design of Effective Catalysts 招待有り

Hao Li

Seminar of Yanshan University　2023年6月9日
A “Data-Theory-Methodology-Experiment” Framework for Effective Catalyst Design 招待有り

Hao Li

Seminar of University of Science and Technology of China　2023年5月13日
Exploring the Catalysis Universe 招待有り

Hao Li

Seminar of Hefei University of Technology　2023年5月10日
Understanding Experimental Observations based on Catalysis Theory 招待有り

Hao Li

Seminar of East China University of Science and Technology　2023年5月9日
A “Data-Theory-Methodology-Experiment” Framework to Realize Materials Design 招待有り

Hao Li

The University of Cambridge – AIMR Workshop　2023年4月27日
A “Data-Theory-Methodology-Experiment” Framework to Realize Catalyst Design 招待有り

Hao Li

Imperial College London-AIMR Joint Workshop　2023年4月21日
Is Machine Learning the Only Way-out of Computational Materials? 招待有り

Hao Li

2nd International Conference on Data Driven Materials Innovation and Carbon Neutrality　2023年2月27日
The Cat-Universe: Design of Catalysts by A Data-Driven Framework 招待有り

Hao Li

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

Hao Li

Early Career Researchers Ensemble Workshop　2023年2月16日
The Cat-Universe: Design of Catalysts by A Data-Driven Framework 招待有り

Hao Li

Joint Seminar of Aarhus University, Purdue University, and Tohoku University　2023年2月8日
The Cat-Universe: Design of Catalysts by A Data-Driven Framework 招待有り

Hao Li

Seminar of School of Chemical Engineering, The University of Manchester, UK　2023年1月23日
The Cat-Universe: Design of Catalysts by A Data-Driven Framework 招待有り

Hao Li

Seminar of School of Chemical Engineering, The University of Sydney, Australia　2022年12月12日
Design High-Performance Catalysts by a Data-Driven Framework 招待有り

Hao Li

Seminar of Beijing University of Chemical Technology　2022年11月4日
The Role of Catalysis Theory and Data Science for a Sustainable Future 招待有り

Hao Li

Seminar of Research School of Chemistry, the Australian National University　2022年10月6日
A Data-Driven Framework for Effective Catalyst Design 招待有り

Hao Li

Online Seminar of Sichuan University　2022年9月27日
Design of Electrocatalysts by Materials Theory and Machine Learning 招待有り

化学系学協会東北大会　2022年9月17日
Reactions at Alloy Surfaces 招待有り

Hao Li

Catalysis and Modeling Symposium　2022年9月13日
Design of Materials by Theory

Hao Li

33rd IUPAP Conference on Computational Physics (CCP 2022)　2022年8月5日
How to Precisely Design Catalysts by Materials Theory and Data-Science 招待有り

Hao Li

Online Seminar of Harbin Institute of Technology　2022年8月3日
Introduction to a Collaborative Materials Design Framework of Hao Li Lab 招待有り

Hao Li

Tohoku University – University of Melbourne Joint Workshop　2022年7月
Exploring the “Catalysis Universe” from Data and Theory 招待有り

Hao Li

AIMR Tea-Time Talk　2022年4月
Design of CO2 Reduction Electrocatalysts Using Materials Theory and Machine Learning 招待有り

Hao Li

Online seminar of Qingdao University　2022年4月
Design of Catalysts Realized by Materials Theory and Machine Learning 招待有り

Hao Li

The University of Cambridge – AIMR Workshop　2022年4月
Design of Catalysts Realized by Materials Theory and Machine Learning 招待有り

Hao Li

ACS National Meeting　2022年3月
Design of Catalysts Realized by Materials Theory and Machine Learning 招待有り

Hao Li

Seminar of School of Chemical Engineering, The University of Queensland, Australia　2022年1月
Design of Catalysts Realized by Materials Theory and Machine Learning 招待有り

Hao Li

Seminar of Department of Chemical Engineering, Polytechnique Montréal, Canada　2021年10月
Design of Catalysts Realized by Materials Theory and Machine Learning 招待有り

Hao Li

Seminar of School of Energy and Environment, City University of Hong Kong, China　2021年9月
Reducing the Complexity in Catalyst Design by Mathematical Modeling 招待有り

Hao Li

Seminar of School of Mathematics, UCT Prague, Czech Republic　2021年7月
Reducing the Complexity in Catalyst Design 招待有り

Hao Li

Seminar of Department of Chemistry, Illinois Institute of Technology, Chicago IL　2021年6月
Combining Theory, Methodology, and Experiments for the Design of Catalytic Materials 招待有り

Hao Li

Seminar of Catalysis Research Center, Technical University of Munich, Germany　2021年4月
Reducing the Complexity in Catalyst Design 招待有り

Hao Li

Seminar of Chemistry, University of Akron, Akron OH　2021年4月
Reducing the Complexity in Catalyst Design 招待有り

Seminar of NCCR Catalysis, ETH Zürich, Switzerland　2021年4月
Modeling of Catalytic Reactions at Alloy Surfaces 招待有り

Hao Li

Seminar of School of Energy, North China Electric Power University　2020年6月
Unifying Theory, Modeling, and Experiments in Chemistry 招待有り

Hao Li

Chemistry Seminar in Princeton University, Princeton NJ　2019年9月
TensorFlow- and Keras-Based Machine Learning Frameworks for Fitting Potential Energy Surfaces: A Collaborative Project Originated in IPAM 招待有り

Hao Li

Reunion Conference for EL2017, IPAM CA　2019年6月
New Design Strategy for Effective Alloy Catalysts 招待有り

Hao Li

CCE-2019, Houston TX　2019年2月
How to Train a Precise Neural Network for Atomistic Simulation 招待有り

Hao Li

UT Summer Semester　2018年6月
The Cat-Universe: A “Data-Theory-Methodology-Experiment” Framework to Realize Catalyst Design 招待有り

Hao Li

Summer Workshop on AI for Materials　2023年7月6日

︎全件表示 ︎最初の5件までを表示

共同研究・競争的資金等の研究課題 19

Degradation of Atomically Dispersed M-N-C Carbon Catalysts in Acidic Media

Yuan Chen, Hao Li

提供機関：Australian Research Council (ARC)

制度名：Discovery Project (DP)

研究機関：The University of Sydney; Tohoku University

2023年2月～ 2026年1月
The Search and Construction of CO2RR Electrocatalysts Initialized by Data Science

Hao Li

提供機関：Foundation of State Key Laboratory of Coal Conversion

2024年1月～ 2025年12月
Data-Driven Exploration of Transition Metal X-ide CO2 Reduction Catalysts

Qiang Wang, Hao Li

提供機関：Key International S&T Cooperation Project of Shanxi

研究機関：Chinese Academy of Sciences; Tohoku University

2024年1月～ 2025年12月
Theoretical Study of Electrocatalytic Alkene Epoxidation and Related Catalyst Design

Hao Li

提供機関：Shanxi Supercomputing Center

2023年9月～ 2025年8月
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

2023年7月26日～ 2025年3月31日
Explore the Origin of the Oxygen Reduction Performance of Atomically Dispersed Transition Metal-Nitrogen-Carbon (M-N-C) Catalysts

LI HAO

2023年4月1日～ 2025年3月31日
Searching for Low-Cost and Stable Transition Metal X-ide Materials for Electrocatalytic Hydrogen Generation and Utilization

Hao Li

制度名：Tohoku-Tsinghua Collaborative Research Fund

研究機関：Tohoku University

2023年5月～ 2025年3月
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

提供機関：Energy Resources in Energy Business Unit, CSIRO, Australia

研究機関：CSIRO; University of Antwerp; University of Liverpool; Tohoku University

2024年～ 2025年
International Collaborative Project: Conversion of Carbon-based Materials into Value-added Chemicals

Wenying Li, Hao Li, Huiling Zheng

提供機関：National Key R&D Program of China

研究機関：Taiyuan University of Technology; Tohoku University

2022年～ 2025年
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

提供機関：AIMR Fusion Research

2024年1月～ 2024年5月
Search for Stable, Active, and Cost- effective TMXA/TMXB Heterostructure Materials for Electrocatalysis

Hao Li, Xintong Zhao, Li Wei

提供機関：Ensemble Grants for Early Career Researchers 2023

2023年6月～ 2024年3月
Explore the Performance of Closotype Metal Hydride Electrolytes with Large-size Neutral Molecules

Hao Li, Kazuaki Kisu, Egon Campos dos Santos

提供機関：2023 Ensemble Continuation Grant, Tohoku University

2023年～ 2024年
Design and Synthesis of Ammonia Decomposition Catalysts for Hydrogen Production

Wanglai Cen, Hao Li, Chenghua Sun

提供機関：Key Program for International S&T Cooperation Projects of Sichuan

研究機関：Sichuan University; Tohoku University; Swinburne University of Technology

2023年～ 2024年
Theoretical Analysis and Experimental Verification of Catalytic Methanol Synthesis by CO/CO2 Hydrogenation

Hao Li

提供機関：State Key Laboratory of Clean and Efficient Coal Utilization of Taiyuan University of Technology

研究機関：Tohoku University

2023年～ 2024年
データマイニングと理論計算に基づく遷移金属酸化物電極のスクリーニング

Hao Li

提供機関：Iwatani Science and Technology Research Grant

研究機関：Tohoku University

2023年～ 2024年
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－

2023年10月～
Analysis of the Role of Neutral Molecules in Complex Hydride Ionic Conductors

Hao Li, Kazuaki Kisu, Egon Campos dos Santos

提供機関：Ensemble Grants for Early Career Researchers 2022

研究機関：Tohoku University

2022年6月～ 2023年3月
Designing Ultrahigh Performance Molecular Electrocatalysts for Next-Generation Energy Devices

Hao Li, Hiroshi Yabu, Akichika Kumatani, Di Zhang

提供機関：AIMR Fusion Research

研究機関：Tohoku University

2022年～ 2023年
Sustainable Solar to Chemical Transformation for Water Treatment

Hao Li, Li Wei

提供機関：International SDG Collaboration Program of The University of Sydney

研究機関：Tohoku University; The University of Sydney

2022年～ 2022年

︎全件表示 ︎最初の5件までを表示

担当経験のある科目(授業) 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

メディア報道 1

Conversation with a Hindawi Editor: Prof. Hao Li

https://www.hindawi.com/post/conversation-hindawi-editor-prof-hao-li/

2022年6月

メディア報道種別: インターネットメディア

学術貢献活動 18

Guest Editor

2023年～継続中

学術貢献活動種別: 審査・学術的助言
Associate Editor

2022年1月～継続中

学術貢献活動種別: 学会・研究会等
Invited Lead Guest Editor

2019年～継続中

学術貢献活動種別: 学会・研究会等
Evaluator of Global University Ranking

2023年～ 2024年

学術貢献活動種別: その他
Chair

2023年2月25日～ 2023年2月27日

学術貢献活動種別: 大会・シンポジウム等
Grant Proposal Referee

2023年～ 2023年

学術貢献活動種別: 審査・学術的助言
External Referee for Faculty Recruitment

2023年～ 2023年

学術貢献活動種別: 審査・学術的助言
Referee of Ph.D. Dissertation

2023年～ 2023年

学術貢献活動種別: 審査・学術的助言
Grant Proposal Referee

2023年～ 2023年

学術貢献活動種別: 審査・学術的助言
International Referee for Faculty Promotion

2023年～ 2023年

学術貢献活動種別: 審査・学術的助言
External Co-Supervisor

2021年～ 2022年

学術貢献活動種別: 学会・研究会等
Invited Lead Guest Editor

2020年～ 2022年

学術貢献活動種別: 査読等
Chair

2024年3月5日～

学術貢献活動種別: 大会・シンポジウム等
Grant Proposal Referee

2024年～

学術貢献活動種別: 審査・学術的助言
Section Chair

2023年11月1日～

学術貢献活動種別: 大会・シンポジウム等
Committee for Postdoc Defense

2023年8月30日～

学術貢献活動種別: 学会・研究会等
Grant Proposal Referee

2023年～

学術貢献活動種別: 審査・学術的助言
External Committee for Postdoc Defense

2023年～

学術貢献活動種別: 学会・研究会等

︎全件表示 ︎最初の5件までを表示

その他 3

HERO: Hessian Engineering for Atomistic Relaxation Optimization

詳細を見る詳細を閉じる

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

詳細を見る詳細を閉じる

CatMath - An Online Predictive Platform for Thermal + Electrocatalysis: https://doi.org/10.50974/0002000003
Dynamic Database of Solid-State Electrolyte (DDSE)

詳細を見る詳細を閉じる

A dynamic database of solid-state electrolyte (DDSE) picturing all-solid-state batteries: https://doi.org/10.50974/00137195