Details of the Researcher

PHOTO

Zhang Di
Section
Advanced Institute for Materials Research
Job title
Assistant Professor
Degree

  • Ｐｈ．Ｄ．（Shanghai Jiao Tong University）

e-Rad No.
50998523

Research History 3

  • 2024/01 - Present
    Tohoku University　Advanced Institute for Materials Research　Specially Appointed Assistant Professor

  • 2022/09 - 2023/12
    Tohoku University　Advanced Institute for Materials Research　Visiting researcher

  • 2021/06 - 2022/09
    Shanghai Jiao Tong Universiry　School of mechanical engineering　Postdoctoral researcher

Education 2

  • Shanghai Jiao Tong University　School of Mechanical Engineering　PH. D.

    2015/09 - 2021/06

  • Dalian University of Technology　School of Mechanical Engineering　Bachelor

    2011/09 - 2015/06

Committee Memberships 1

  • Member　Chinese Chemical Society

    2024/03 - 2028/03

Research Interests 1

  • Catalysis and material theory, Data-driven machine learning, Computational material science

Research Areas 5

  • Natural sciences / Applied mathematics and statistics /

  • Manufacturing technology (mechanical, electrical/electronic, chemical engineering) / Catalytic processes and resource chemistry /

  • Nanotechnology/Materials / Energy chemistry /

  • Energy / Earth resource engineering, energy science /

  • Natural sciences / Bio-, chemical, and soft-matter physics /

Awards 6

  1. Emerging Investigators 2024

    2024　Royal Society of Chemistry　The Potential of Zero Charge and Solvation Effects on Single-Atom M–N–C Catalysts for Oxygen Electrocatalysis

  2. Silver Award for Outstanding Doctoral Thesis

    2023　Taiwan, HIWIN Co., Ltd　Molecular simulation and process regulation of the deposition process of nanocrystalline carbon coatings on metal electrode plates for fuel cells

  3. Best Poster Award

    2023　Tohoku University　Data-Driven and Theory-Guided Design of Electrocatalysts for a Sustainable Future

  4. Excellent Ph.D. Student Fund

    2021　Shanghai Jiao Tong University

  5. National Postdoctoral Program for Innovative Talents

    2021　China Postdoctoral Science Foundation

  6. National Scholarship for Ph.D. Students

    2019　Ministry of Education of China

Show all ︎Show 5

Papers 54

  1. Unraveling the pH-Dependent Oxygen Reduction Performance on Single-Atom Catalysts: From Single- to Dual-Sabatier Optima

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

    Journal of the American Chemical Society　146　(5)　3210-3219　2024/01/12

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/jacs.3c11246 　

    ISSN： 0002-7863

    eISSN： 1520-5126

  2. Active machine learning model for the dynamic simulation and growth mechanisms of carbon on metal surface

    Zhang, D., Yi, P., Lai, X., Peng, L., Li, H.

    Nature Communications　15　(1)　2024/01/06

    DOI： 10.1038/s41467-023-44525-z 　

    ISSN： 2041-1723

  3. The potential of zero charge and solvation effects on single-atom M-N-C catalysts for oxygen electrocatalysis

    Zhang, D., Li, H.

    Journal of Materials Chemistry A　12　(23)　2024

    DOI： 10.1039/d4ta02285h 　

    ISSN： 2050-7488 2050-7496

  4. Benchmarking pH-field coupled microkinetic modeling against oxygen reduction in large-scale Fe-azaphthalocyanine catalysts

    Zhang, D., Hirai, Y., Nakamura, K., Ito, K., Matsuo, Y., Ishibashi, K., Hashimoto, Y., Yabu, H., Li, H.

    Chemical Science　15　(14)　2024

    DOI： 10.1039/d4sc00473f 　

    ISSN： 2041-6520 2041-6539

  5. Cation‐Deficient Perovskites Greatly Enhance the Electrocatalytic Activity for Oxygen Reduction Reaction

    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　36　(7)　2023/12/07

    Publisher: Wiley

    DOI： 10.1002/adma.202309266 　

    ISSN： 0935-9648

    eISSN： 1521-4095

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    Abstract Many perovskite oxides (ABO3) 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 an electrochemically induced calcium‐leaching process is reported to greatly increase the electrochemical surface area (ECSA) of La0.6Ca0.4MnO3 (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 suggests that this catalyst with the identified most favorable state under ORR operating conditions reaches the Sabatier 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.

  6. Controlling the Nucleation and Growth Orientation of Nanocrystalline Carbon Films during Plasma-Assisted Deposition: A Reactive Molecular Dynamics/Monte Carlo Study

    Zhang, D., Peng, L., Li, X., Yi, P., Lai, X.

    Journal of the American Chemical Society　142　(5)　2617-2627　2020/02/05

    Publisher: American Chemical Society ({ACS})

    DOI： 10.1021/jacs.9b12845 　

    ISSN： 0002-7863 1520-5126

  7. The Key Steps and Distinct Performance Trends of Pyrrolic vs Pyridinic M–N–C Catalysts in Electrocatalytic Nitrate Reduction

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

    Journal of the American Chemical Society　2025/07/23

    DOI： 10.1021/jacs.5c09199 　

  8. Unraveling the Potential-Dependent Selectivity of Propylene Electrooxidation: The Role of Electrochemistry-Induced Reconstruction

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

    Journal of the American Chemical Society　2025/07/16

    DOI： 10.1021/jacs.5c07246 　

  9. Data-Driven Strategies for Designing Multicomponent Molten Catalysts to Accelerate the Industrialization of Methane Pyrolysis

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

    ACS Catalysis　2025/07/04

    DOI： 10.1021/acscatal.5c02415 　

  10. Closed-Loop Framework for Discovering Stable and Low-Cost Bifunctional Metal Oxide Catalysts for Efficient Electrocatalytic Water Splitting in Acid

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

    Journal of the American Chemical Society　2025/07/02

    DOI： 10.1021/jacs.5c04079 　

  11. Surface melting–driven hydrogen absorption for high-pressure polyhydride synthesis

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

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

    DOI： 10.1073/pnas.2413480122 　

  12. Data-driven discovery of single-atom catalysts for CO2 reduction considering the pH-dependency at the reversible hydrogen electrode scale

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

    The Journal of Chemical Physics　2025/05/07

    DOI： 10.1063/5.0267969 　

  13. Mesoporous Single-Crystalline Particles as Robust and Efficient Acidic Oxygen Evolution Catalysts

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

    Journal of the American Chemical Society　2025/04/23

    DOI： 10.1021/jacs.4c18390 　

  14. Surface Charge Transfer Enhanced Cobalt-Phthalocyanine Crystals for Efficient CO2-to-CO Electroreduction with Large Current Density Exceeding 1000 mA cm-2. International-journal

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

    Advanced science (Weinheim, Baden-Wurttemberg, Germany)　e2501459　2025/04/04

    DOI： 10.1002/advs.202501459 　

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    Phthalocyanines (Pcs) have garnered significant attention as promising catalysts for electrochemical CO2 reduction (ECR); however, traditional methods for preparing carbon-supported Pcs are often complex and time-consuming, limiting their industrial applicability. Herein, a rapid spray-growth method is introduced that directly deposits CoPc crystals onto carbon paper (CP) in just 15 min. The resulting CoPc/CP electrode maintains > 90% CO selectivity across a broad ECR window (-0.57 to -1.32 V vs RHE), achieves a record-breaking CO current density of -1034 mA cm-2, an ultrahigh mass activity of 5180 A g-1, and demonstrates excellent long-term stability (145 h @ -150 mA cm-2), surpassing all reported Pc-based catalysts. Comprehensive characterization attributes this high performance to its carbon-supported-crystalline structure and surface charge transfer (SCT). Density functional theory (DFT) calculations further reveal that even minimal SCT effectively optimizes the adsorption energies of key intermediates (*CO and *COOH), thereby significantly enhancing intrinsic activity. Moreover, this spray-grown electrode offers unique structural advantages, such as strong substrate adhesion and internal layers that replenish active sites-features absent in traditional carbon-supported electrodes. It is believed that this facile spray-growth method holds broad potential and enables the application of additional Pc-based materials for industrial-scale ECR.

  15. Hydrogen Binding Energy Is Insufficient for Describing Hydrogen Evolution on Single‐Atom Catalysts

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

    Angewandte Chemie International Edition　2025/03/20

    Publisher: Wiley

    DOI： 10.1002/anie.202425402 　

    ISSN： 1433-7851

    eISSN： 1521-3773

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

  16. Why Do Weak-Binding M–N–C Single-Atom Catalysts Possess Anomalously High Oxygen Reduction Activity?

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

    Journal of the American Chemical Society　2025/02/19

    DOI： 10.1021/jacs.4c16733 　

  17. Data‐Driven Accelerated Discovery Coupled with Precise Synthesis of Single‐Atom Catalysts for Robust and Efficient Water Purification

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

    Angewandte Chemie International Edition　2025/02/09

    Publisher: Wiley

    DOI： 10.1002/anie.202500004 　

    ISSN： 1433-7851

    eISSN： 1521-3773

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    Abstract The development of advanced catalysts frequently employs trial‐and‐error methods and is lack of highly controlled synthesis, resulting in unsatisfactory development efficiency and performance. Here we propose a data‐driven prediction coupled with precise synthesis strategy to accelerate the development of single‐atom catalysts (SACs) for efficient water purification. The data‐driven approach enables the rapid screening and prediction of high‐performance SACs from 43 metals‐N4 structures comprising transition and main group metal elements, followed by validation and structural modulation for improved performance through a highly controllable hard‐template method. Impressively, a well‐designed Fe‐SAC with a high loading of Fe‐pyridine‐N4 sites (~3.83 wt %) and highly mesoporous structure, exhibits ultra‐high decontamination performance (rate constant of 100.97 min−1 g−2), representing the best Fenton‐like activities for sulfonamide antibiotics to date. Furthermore, the optimized Fe‐SAC shows excellent robust environmental resistance and cyclic stability with almost 100 % degradation efficiency of sulfonamide antibiotics for 100‐h continuous operation. Density functional theory calculations reveal that Fe‐pyridine‐N4 sites can reduce the energy barrier of intermediate O* formation, the rate‐determining step, resulting in highly selective generation of singlet oxygen. The integration of data‐driven method with precise synthesis strategy provides a novel paradigm for the rapid development of high‐performance catalysts for environmental field as well as other important fields including sustainable energy and catalysis.

  18. Electrochemical CO2 Reduction on SnO: Insights into C1 Product Dynamic Distribution and Reaction Mechanisms

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

    ACS Catalysis　3173-3183　2025/02/06

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acscatal.4c07987 　

    ISSN： 2155-5435

    eISSN： 2155-5435

  19. Well‐Defined PtCo@Pt Core‐Shell Nanodendrite Electrocatalyst for Highly Durable Oxygen Reduction Reaction

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

    Small　2025/01/09

    Publisher: Wiley

    DOI： 10.1002/smll.202410080 　

    ISSN： 1613-6810

    eISSN： 1613-6829

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    Abstract The rational design of efficient electrocatalysts with controllable structure and composition is crucial for enhancing the lifetime and cost‐effectiveness of oxygen reduction reaction (ORR). PtCo nanocrystals have gained attention due to their exceptional activity, yet suffer from stability issues in acidic media. Herein, an active and highly stable electrocatalyst is developed, namely 3D Pt7Co3@Pt core‐shell nanodendrites (NDs), which are formed through the self‐assembly of small Pt nanoparticles (≈6 nm). This unique structure significantly improves the ORR with an enhanced mass activity (MA) of 0.54 A mgPt−1, surpassing that of the commercial Pt/C (com‐Pt/C) catalyst by three fold (0.17 A mgPt−1). The well‐organized dendritic morphology, along with the Pt‐rich shell, contributes significantly to the observed high catalytic activity and superior stability for acidic ORR, which exhibit a loss of 2.1% in MA and, impressively, an increase of 12.0% in specific activity (SA) after an accelerated durability test (ADT) of 40,000 potential‐scanning cycles. This work offers insights for improving the design of highly stable Pt‐based electrocatalysts for acidic ORR.

  20. Advancing electrocatalyst discovery through the lens of data science: State of the art and perspectives

    Jia, X., Wang, T., Zhang, D., Wang, X., Liu, H., Zhang, L., Li, H.

    Journal of Catalysis　447　2025

    DOI： 10.1016/j.jcat.2025.116162 　

    ISSN： 0021-9517 1090-2694

  21. Sonicated Carbon Nanotube Catalysts for Efficient Point-of-use Water Treatment

    Yang, X., Prabowo, J., Chen, J., She, F., Lai, L., Liu, F., Hua, Z., Wang, Y., Fang, J., Goh, K., Zhang, D., Li, H., Wei, L., Chen, Y.

    Advanced Materials　2025

    DOI： 10.1002/adma.202504618 　

    ISSN： 0935-9648 1521-4095

  22. A pH-dependent microkinetic modeling guided synthesis of porous dual-atom catalysts for efficient oxygen reduction in Zn–air batteries

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

    Energy & Environmental Science　2025

    DOI： 10.1039/D5EE00215J 　

  23. CrossMat: Integrating Material Databases for Multi-Domain Cross-Application

    Di Zhang, Xue Jia, Hung Ba Tran, Fangling Yang, Qian Wang, Hanghui Liu, Yaping Qi, Eric Jianfeng Cheng, Hao Li

    2024/12/30

    DOI： 10.26434/chemrxiv-2024-p9fvc 　

  24. Cloud Synthesis: A Global Close-Loop Feedback Powered by Autonomous AI-Driven Catalyst Design Agent

    Di Zhang, Xue Jia, Heng Liu, Yuhang Wang, Songbo Ye, Qiuling Jiang, Yuan Wang, Linda Zhang, Li Wei, Weijie Yang, Haoxiang Xu, Daojian Cheng, Yusuke Hashimoto, Takaaki Tomai, Hao Li

    2024/12/30

    DOI： 10.26434/chemrxiv-2024-jsqqn 　

  25. Synergistic Effects of Ruthenium and Zinc Active Sites Fine Tune the Electronic Structures of Augmented Electrocatalysis

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

    Advanced Functional Materials　2024/12/23

    Publisher: Wiley

    DOI： 10.1002/adfm.202422594 　

    ISSN： 1616-301X

    eISSN： 1616-3028

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

  26. Digital Catalysis Platform (DigCat): A Gateway to Big Data and AI-Powered Innovations in Catalysis

    Di Zhang, Hao Li

    2024/12/20

    DOI： 10.26434/chemrxiv-2024-9lpb9 　

  27. Divergent Activity Shifts of Tin‐Based Catalysts for Electrochemical CO2 Reduction: pH‐Dependent Behavior of Single‐Atom Versus Polyatomic Structures

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

    Angewandte Chemie International Edition　64　(8)　2024/12/17

    Publisher: Wiley

    DOI： 10.1002/anie.202418228 　

    ISSN： 1433-7851

    eISSN： 1521-3773

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

  28. Divergent Activity Shifts of Tin‐Based Catalysts for Electrochemical CO2 Reduction: pH‐Dependent Behavior of Single‐Atom versus Polyatomic Structures

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

    Angewandte Chemie　2024/11/28

    Publisher: Wiley

    DOI： 10.1002/ange.202418228 　

    ISSN： 0044-8249

    eISSN： 1521-3757

    More details Close

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

  29. Carbon-anchoring synthesis of Pt1Ni1@Pt/C core-shell catalysts for stable oxygen reduction reaction

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

    Nature Communications　15　(1)　2024/11/01

    Publisher: Springer Science and Business Media LLC

    DOI： 10.1038/s41467-024-53808-y 　

    eISSN： 2041-1723

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    Abstract Proton-exchange-membrane fuel cells demand highly efficient catalysts for the oxygen reduction reaction, and core-shell structures are known for maximizing precious metal utilization. Here, we reported a controllable “carbon defect anchoring” strategy to prepare Pt1Ni1@Pt/C core-shell nanoparticles with an average size of ~2.6 nm on an in-situ transformed defective carbon support. The strong Pt–C interaction effectively inhibits nanoparticle migration or aggregation, even after undergoing stability tests over 70,000 potential cycles, resulting in only 1.6% degradation. The stable Pt1Ni1@Pt/C catalysts have high oxygen reduction reaction mass activity and specific activity that reach 1.424 ± 0.019 A/mgPt and 1.554 ± 0.027 mA/cmPt2 at 0.9 V, respectively, attributed to the optimal compressive strain. The experimental results are generally consistent with the theoretical predictions made by our comprehensive microkinetic model which incorporates essential kinetics and thermodynamics of oxygen reduction reaction. The consistent results obtained in our study provide compelling evidence for the high accuracy and reliability of our model. This work highlights the synergy between theory-guided catalyst design and appropriate synthetic methodologies to translate the theory into practice, offering valuable insights for future catalyst development.

  30. Spin Manipulation of Heterogeneous Molecular Electrocatalysts by an Integrated Magnetic Field for Efficient Oxygen Redox Reactions

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

    Advanced Materials　2024/09/17

    Publisher: Wiley

    DOI： 10.1002/adma.202408461 　

    ISSN： 0935-9648

    eISSN： 1521-4095

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    Abstract Understanding the spin‐dependent activity of nitrogen‐coordinated single metal atom (M‐N‐C) electrocatalysts for oxygen reduction and evolution reactions (ORR and OER) remains challenging due to the lack of structure‐defined catalysts and effective spin manipulation tools. Herein, both challenges using a magnetic field integrated heterogeneous molecular electrocatalyst prepared by anchoring cobalt phthalocyanine (CoPc) deposited carbon black on polymer‐protected magnet nanoparticles, are addressed. The built‐in magnetic field can shift the Co center from low‐ to high‐spin (HS) state without atomic structure modification, affording one‐order higher turnover frequency, a 50% increased H2O2 selectivity for ORR, and a ≈4000% magnetocurrent enhancement for OER. This catalyst can significantly minimize magnet usage, enabling safe and continuous production of a pure H2O2 solution for 100 h from a 100 cm2 electrolyzer. The new strategy demonstrated here also applies to other metal phthalocyanine‐based catalysts, offering a universal platform for studying spin‐related electrochemical processes.

  31. Atomic rare earths activate direct O-O coupling in manganese oxide towards electrocatalytic oxygen evolution

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

    Nano Energy　128　109868-109868　2024/09

    Publisher: Elsevier BV

    DOI： 10.1016/j.nanoen.2024.109868 　

    ISSN： 2211-2855

  32. Chromium Promotes Phase Transformation to Active Oxyhydroxide for Efficient Oxygen Evolution

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

    ACS Catalysis　13759-13767　2024/08/30

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acscatal.4c03974 　

    ISSN： 2155-5435

    eISSN： 2155-5435

  33. Corrosion behavior of passivation layer Cr2O3 of uncoated stainless steel under the anodic and cathodic conditions: A first-principles study

    Sun, H., Xu, Z., Zhang, D., Peng, L., Lai, X.

    Chemical Engineering Journal　493　2024/08

    DOI： 10.1016/j.cej.2024.152658 　

    ISSN： 1385-8947

  34. Light-driven C–H activation mediated by 2D transition metal dichalcogenides

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

    Nature Communications　15　(1)　2024/07/02

    Publisher: Springer Science and Business Media LLC

    DOI： 10.1038/s41467-024-49783-z 　

    eISSN： 2041-1723

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    Abstract C–H bond activation enables the facile synthesis of new chemicals. While C–H activation in short-chain alkanes has been widely investigated, it remains largely unexplored for long-chain organic molecules. Here, we report light-driven C–H activation in complex organic materials mediated by 2D transition metal dichalcogenides (TMDCs) and the resultant solid-state synthesis of luminescent carbon dots in a spatially-resolved fashion. We unravel the efficient H adsorption and a lowered energy barrier of C–C coupling mediated by 2D TMDCs to promote C–H activation and carbon dots synthesis. Our results shed light on 2D materials for C–H activation in organic compounds for applications in organic chemistry, environmental remediation, and photonic materials.

  35. Mapping Degradation of Iron–Nitrogen–Carbon Heterogeneous Molecular Catalysts with Electron-Donating/Withdrawing Substituents

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

    ACS Catalysis　14　(12)　9176-9187　2024/05/31

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acscatal.4c01752 　

    ISSN： 2155-5435

    eISSN： 2155-5435

  36. Reversible Hydrogen Electrode (RHE) Scale Dependent Surface Pourbaix Diagram at Different pH

    Heng Liu, Di Zhang, Yuan Wang, Hao Li

    Langmuir　40　(14)　7632-7638　2024/03/29

    Publisher: American Chemical Society (ACS)

    DOI： 10.1021/acs.langmuir.4c00298 　

    ISSN： 0743-7463

    eISSN： 1520-5827

  37. Tailored nanocrystalline Niobium coatings on steel substrates for superior resistance to micro-crack initiation

    Chuanzheng Li, Di Zhang, Zhutian Xu, Liliang Wang, Peiyun Yi, Linfa Peng, Xinmin Lai

    Scripta Materialia　241　115864-115864　2024/03

    Publisher: Elsevier BV

    DOI： 10.1016/j.scriptamat.2023.115864 　

    ISSN： 1359-6462

  38. Fracture mechanism of metallic film with nano to sub-micron thickness on polycrystalline substrate

    Li, C., Zhang, D., Xu, Z., Wang, J., Yang, Y., Peng, L., Lai, X.

    Scripta Materialia　252　2024

    DOI： 10.1016/j.scriptamat.2024.116284 　

    ISSN： 1359-6462

  39. User Instructions for the Dynamic Database of Solid-State Electrolyte 2.0 (DDSE 2.0)

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

    Computers, Materials & Continua　1-10　2024

    Publisher: Tech Science Press

    DOI： 10.32604/cmc.2024.060288 　

    eISSN： 1546-2226

  40. Identifying Stable Electrocatalysts Initialized by Data Mining: Sb2WO6 for Oxygen Reduction

    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　11　(5)　2023/12/07

    Publisher: Wiley

    DOI： 10.1002/advs.202305630 　

    ISSN： 2198-3844

    eISSN： 2198-3844

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    Abstract 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. Sb2WO6 attracted the attention among the identified stable MOs in acid. Based on the aqueous stability diagram, Sb2WO6 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 Sb2WO6 surface will undergo electrochemical passivation under ORR potentials and form a stable and 4e‐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.

  41. Importing Antibonding‐Orbital Occupancy through Pd−O−Gd Bridge Promotes Electrocatalytic Oxygen Reduction

    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　62　(52)　2023/11/22

    Publisher: Wiley

    DOI： 10.1002/anie.202314565 　

    ISSN： 1433-7851

    eISSN： 1521-3773

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    Abstract 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.

  42. Growth Control Strategy of Hydrogen-Containing Nanocrystalline Carbon Films during Plasma-Enhanced Chemical Vapor Deposition based on Molecular Dynamics-Monte Carlo Simulations

    Che, J., Yi, P., Deng, Y., Zhang, D., Peng, L., Lai, X.

    ACS Applied Materials and Interfaces　15　(38)　2023/09/27

    DOI： 10.1021/acsami.3c10157 　

    ISSN： 1944-8244 1944-8252

  43. First-principles calculations to investigate doping effects on electrical conductivity and interfacial contact resistance of TiO2

    Hu Sun, Zhu-tian Xu, Di Zhang

    Applied Surface Science　614　156202-156202　2023/03

    Publisher: Elsevier {BV}

    DOI： 10.1016/j.apsusc.2022.156202 　

    ISSN： 0169-4332

  44. Effects of charge rearrangement on interfacial contact resistance of TiO2/graphite from first-principles calculations

    Sun, H., Xu, Z., Zhang, D., Peng, L., Lai, X.

    Applied Surface Science　635　2023

    DOI： 10.1016/j.apsusc.2023.157640 　

    ISSN： 0169-4332

  45. Doping Effects of Metals on Electrical Conductivity of TiO2 from First-Principles Calculations

    Sun, H., Xu, Z., Zhang, D.

    Materials Science Forum　1102　2023

    DOI： 10.4028/p-0Z0q2w 　

    ISSN： 0255-5476 1662-9752

  46. Origin of the superior oxygen reduction activity of zirconium nitride in alkaline media

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

    Chemical Science　14　(34)　9000-9009　2023

    Publisher: Royal Society of Chemistry ({RSC})

    DOI： 10.1039/d3sc01827j 　

    ISSN： 2041-6520 2041-6539

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    <jats:p>This work identifies a new mechanism for the origin of the superior ORR activity of ZrN in alkaline media, combining electrochemical surface state analysis, density functional theory, and pH-dependent microkinetic modeling.</jats:p>

  47. Effects of intermetal distance on the electrochemistry-induced surface coverage of M–N–C dual-atom catalysts

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

    Chemical Communications　59　(72)　10761-10764　2023

    Publisher: Royal Society of Chemistry ({RSC})

    DOI： 10.1039/d3cc03208f 　

    ISSN： 1359-7345 1364-548X

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    <jats:p>Intermetal distance plays a prominent role in determining the electrochemistry-induced surface coverage of dual-atom catalysts (DACs).</jats:p>

  48. Optimal bias voltage of substrate for formable nanocrystalline Niobium precoatings of metallic bipolar plates

    Chuanzheng Li, Di Zhang, Zhutian Xu, Peiyun Yi, Linfa Peng, Xinmin Lai

    2022 8th International Conference on Nanomanufacturing &amp; 4th AET Symposium on ACSM and Digital Manufacturing (Nanoman-AETS)　2022/08/30

    Publisher: IEEE

    DOI： 10.1109/nanoman-aets56035.2022.10119513 　

  49. Electronic Transport and Corrosion Mechanisms of Graphite-Like Nanocrystalline Carbon Films Used on Metallic Bipolar Plates in Proton-Exchange Membrane Fuel Cells

    Zhang, D., Peng, L., Yi, P., Lai, X.

    ACS Applied Materials and Interfaces　13　(3)　3825-3835　2021/01/27

    Publisher: American Chemical Society ({ACS})

    DOI： 10.1021/acsami.0c17764 　

    ISSN： 1944-8244 1944-8252

  50. The frequency of pulsed DC sputtering power introducing the graphitization and the durability improvement of amorphous carbon films for metallic bipolar plates in proton exchange membrane fuel cells

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

    Journal of Power Sources　466　228346-228346　2020/08

    Publisher: Elsevier {BV}

    DOI： 10.1016/j.jpowsour.2020.228346 　

    ISSN： 0378-7753

  51. Integration of MoST and Graphit-iC coatings for the enhancement of tribological and corrosive properties

    Li, H., Yi, P., Zhang, D., Peng, L., Zhang, Z., Pu, J.

    Applied Surface Science　506　144961-144961　2020/03

    Publisher: Elsevier {BV}

    DOI： 10.1016/j.apsusc.2019.144961 　

    ISSN： 0169-4332

  52. Carbon-based coatings for metallic bipolar plates used in proton exchange membrane fuel cells

    Peiyun Yi, Di Zhang, Diankai Qiu, Linfa Peng, Xinmin Lai

    International Journal of Hydrogen Energy　44　(13)　6813-6843　2019/03

    Publisher: Elsevier {BV}

    DOI： 10.1016/j.ijhydene.2019.01.176 　

    ISSN： 0360-3199

  53. Amorphous carbon films doped with silver and chromium to achieve ultra-low interfacial electrical resistance and long-term durability in the application of proton exchange membrane fuel cells

    Zhang, D., Yi, P., Peng, L., Lai, X., Pu, J.

    Carbon　145　2019

    DOI： 10.1016/j.carbon.2019.01.050 　

  54. Impact of Film Thickness on Defects and the Graphitization of Nanothin Carbon Coatings Used for Metallic Bipolar Plates in Proton Exchange Membrane Fuel Cells

    Peiyun Yi, Di Zhang, Linfa Peng, Xinmin Lai

    ACS Applied Materials & Interfaces　10　(40)　34561-34572　2018/10/10

    Publisher: American Chemical Society ({ACS})

    DOI： 10.1021/acsami.8b08263 　

Show all ︎Show first 5

Presentations 7

  1. The Front-End of a Data-Driven Artificial Intelligence (AI) Electrocatalysis Lab Invited

    Di Zhang

    iCAN YOUTH TALKS 102nd　2025/06/27

  2. Front-End of a Data-Driven AI Electrocatalysis Lab

    FRIS Symposium at Tohoku University　2024/08/02

  3. Theory-Guided Electrocatalyst Design: pH-Field Coupling Microkinetic Modeling and Active Machine Learning Methods Invited

    Di Zhang

    Invited Presentation by North China Electric Power University, China　2024/06/24

  4. Unraveling the pH-Dependent Oxygen Reduction Performance on Single-Atom Catalysts: From Single- to Dual-Sabatier Optima

    Di Zhang

    20th National Youth Catalysis Academic Conference (NYCC20) of the Chinese Chemical Society　2024/05/11

  5. Combining Data Science and AI for Materials Design

    Di Zhang

    Seminar of Dalian University of Technology　2024/05/10

  6. Data-Driven Design of Functional Materials

    Di Zhang

    Seminar of Beijing University of Chemical Technology　2024/05/08

  7. Theory-Guided Electrocatalyst Design: pH-Field Coupling Microkinetic Modeling and Active Machine Learning Methods Invited

    Di Zhang

    2024 DTU-AIMR Catalyst Workshop　2024/03/05

Show all Show first 5

Research Projects 2

  1. Explore the Spin Effects of Metal-Nitrogen-Carbon Catalysts in Oxygen Electrocatalysis

    2025/04 - 2027/03

  2. Exploring high Ionic Conductivity Solid-State Electrolytes using Machine-Learning Driven Genetic Algorithms and Metadynamic Simulations

    Offer Organization: Japan Society for the Promotion of Science

    Institution: KAKENHI start-up

    2024/09 - 2025/12

Academic Activities 1

  1. Editorial Board

    2025/06/20 - Present

    Activity type: Peer review