publications

2025

1. 

   Off-equilibrium reactivity of boron-enriched metal diboride surfaces in electro-reduction conditions

   Zisheng Zhang, and Frank Abild-Pedersen

   ChemRxiv preprint 10.26434/chemrxiv-2025-77q13, 2025

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2. 

   AlphaNet: Scaling Up Local Frame-based Atomistic Foundation Model

   Bangchen Yin, Jiaao Wang, Weitao Du, Pengbo Wang, Penghua Ying, Haojun Jia, Zisheng Zhang, Yuanqi Du, Carla P Gomes, Chenru Duan, and others

   arXiv preprint arXiv:2501.07155, 2025

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3. 

   Structure Sensitivity and Catalyst Restructuring for CO2 Electro-reduction on Copper

   Dongfang Cheng, Khanh-Ly C Nguyen, Vaidish Sumaria, Ziyang Wei, Zisheng Zhang, Winston Gee, Yichen Li, Carlos G Morales-Guio, Markus Heyde, Beatriz Roldan Cuenya, and others

   ChemRxiv preprint chemrxiv-2024-z3dlp-v2, 2025

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4. 

   Size-dependent effects of Ge addition on the coking and sintering tendency of PtnGex/alumina (n= 4, 7, 11) model catalysts

   Guangjing Li, Shawn Chiu, Harry Morgan, Autumn Fuchs, Avital Isakov, Patricia Poths, Zisheng Zhang, Anastassia Alexandrova, and Scott Anderson

   2025

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5. 

   Reorganizing Pt surface water structure for highly efficient alkaline hydrogen oxidation reaction

   Chengzhang Wan, Zisheng Zhang, Sibo Wang, Qiang Sun, Ershuai Liu, Ao Zhang, Zhengyue Chen, Aamir Hassan Shah, Xiaoyang Fu, Anastassia N. Alexandrova, Qingying Jia, Yu Huang*, and Xiangfeng Duan*

   Journal of the American Chemical Society, 2025 , accepted

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6. 

   GOCIA: a grand canonical global optimizer for clusters, interfaces, and adsorbates

   Zisheng Zhang*, Winston Gee, Robert H Lavroff, and Anastassia N Alexandrova*

   Physical Chemistry Chemical Physics, 2025 , 27, 2, 696–706

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2024

1. 

   Cu-Supported ZnO under Conditions of CO2 Reduction to Methanol: Why 0.2 ML Coverage?

   Robert H Lavroff, Edison Cummings, Kaustubh Sawant, Zisheng Zhang, Philippe Sautet, and Anastassia N Alexandrova

   The Journal of Physical Chemistry Letters, 2024 , 15, 47, 11745–11752

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2. 

   Synthesis and characterization of low-dimensional N-heterocyclic carbene lattices

   Boyu Qie, Ziyi Wang, Jingwei Jiang, Zisheng Zhang, Peter H. Jacobse, Jiaming Lu, Xinheng Li, Fujia Liu, Anastassia N. Alexandrova, Steven G. Louie, Michael F. Crommie, and Felix R. Fischer

   Science, 2024 , 384, 6698, 895-901

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3. 

   H and CO Co-Induced Cu Adatom Formation in CO2 Electroreduction Conditions

   Zisheng Zhang, Winston Gee, Anastassia N. Alexandrova*, and Philippe Sautet*

   Journal of the American Chemical Society, 2024 , 146, 23, 16119–16127

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4. 

   Platinum Surface Water Orientation Dictates Hydrogen Evolution Reaction Kinetics in Alkaline Media

   Aamir Hassan Shah†, Zisheng Zhang†, Chengzhang Wan, Sibo Wang, Laiyuan Wang, Anastassia N. Alexandrova*, Yu Huang*, and Xiangfeng Duan*

   Journal of the American Chemical Society, 2024 , 146, 14, 9623–9630

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5. 

   Coverage-Induced Cation Dehydration and Migration for Enhanced CO–CO Coupling on Cu Electrocatalysts

   Hui-Min Yan, Zisheng Zhang, and Yang-Gang Wang*

   ACS Catalysis, 2024 , 14, 3596–3605

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6. 

   Modeling Interfacial Dynamics on Single Atom Electrocatalysts: Explicit Solvation and Potential Dependence

   Zisheng Zhang, Jun Li, and Yang-Gang Wang*

   Accounts of Chemical Research, 2024 , 57, 2, 198–207

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2023

1. 

   Tracking Active Phase Behavior on Boron Nitride during the Oxidative Dehydrogenation of Propane Using Operando X-Ray Raman Spectroscopy

   Melissa C Cendejas, Oscar A Paredes Mellone, Unni Kurumbail, Zisheng Zhang, Jacob H Jansen, Faysal Ibrahim, Son Dong, John Vinson, Anastassia N Alexandrova, Dimosthenis Sokaras, and others

   Journal of the American Chemical Society, 2023 , 145, 47, 25686–25694

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2. 

   Kinetic pathways of fast lithium transport in solid electrolyte interphases with discrete inorganic components

   Yikang Yu†, Hyeongjun Koh†, Zisheng Zhang†, Zhenzhen Yang, Anastassia N Alexandrova, Mangilal Agarwal, Eric A Stach, and Jian Xie

   Energy & Environmental Science, 2023 , 16, 12, 5904–5915

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3. 

   Off-stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane

   Zisheng Zhang, Ive Hermans, and Anastassia N Alexandrova*

   Journal of the American Chemical Society, 2023 , 145, 31, 17265-17273

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4. 

   Engineering Single-Atom Electrocatalysts for Enhancing Kinetics of Acidic Volmer Reaction

   Hao Cao, Qilun Wang, Zisheng Zhang, Hui-Min Yan, Hongyan Zhao, Hong Bin Yang, Bin Liu, Jun Li, and Yang-Gang Wang

   Journal of the American Chemical Society, 2023 , 145, 24, 13038-13047

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5. 

   Amorphous nickel hydroxide shell tailors local chemical environment on platinum surface for alkaline hydrogen evolution reaction

   Chengzhang Wan, Zisheng Zhang, Juncai Dong, Mingjie Xu, Heting Pu, Daniel Baumann, Zhaoyang Lin, Sibo Wang, Jin Huang, Aamir Hassan Shah, Xiaoqing Pan, Tiandou Hu, Anastassia N. Alexandrova*, Yu Huang*, and Xiangfeng Duan*

   Nature Materials, 2023 , 22, 1022-1029

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6. Dispersed Nickel Phthalocyanine Molecules on Carbon Nanotubes as Cathode Catalysts for Li-CO2 Batteries

   Hongzhi Zheng, Huan Li, Zisheng Zhang, Xiaojun Wang, Zhan Jiang, Yirong Tang, Jibo Zhang, Benjamin Emley, Ye Zhang, Hua Zhou, Yan Yao*, and Yongye Liang*

   Small, 2023 , accepted, 2302768

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7. 

   Restructuring and Activation of Cu (111) under Electrocatalytic Reduction Conditions

   Dongfang Cheng, Ziyang Wei, Zisheng Zhang, Peter Broekmann, Anastassia N Alexandrova*, and Philippe Sautet*

   Angewandte Chemie International Edition, 2023 , 135, 20, e202218575

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8. 

   Hydrogen Evolution on FTO-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity

   Zisheng Zhang†, Tsugunosuke Masubuchi†, Philippe Sautet, Scott L Anderson*, and Anastassia N Alexandrova*

   Angewandte Chemie International Edition, 2023 , 135, 20, e202218210

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9. Electrochemical Carbon Dioxide Capture and Concentration

   Alessandra Zito, Lauren Clarke, Jeffrey Barlow, Daniel Bim, Zisheng Zhang, Katelyn Ripley, Clarabella Li, Amanda Kummeth, McLain Leonard, Anastassia N Alexandrova*, Fikile R Brushett*, and Jenny Y Yang*

   Chemical Reviews, 2023 , 123, 13, 8069-8098

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10. 

    Got Coke? Self-Limiting Poisoning Makes an Ultra Stable and Selective Sub-Nano Cluster Catalyst

    Patricia Poths, Guangjing Li, Tsugunosuke Masubuchi, Harry WT Morgan, Zisheng Zhang, Anastassia N Alexandrova*, and Scott L Anderson*

    ACS Catalysis, 2023 , 13, 2, 1533–1544

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2022

1. Molecular Catalyst with Near 100% Selectivity for CO2 Reduction in Acidic Electrolytes

   Zhan Jiang, Zisheng Zhang, Huan Li, Yirong Tang, Yubo Yuan, Jie Zao, Hongzhi Zheng, and Yongye Liang*

   Advanced Energy Materials, 2022 , 13, 6, 2203603

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2. 

   Graphite-supported Pt n Cluster Electrocatalysts: Major Change of Active Sites as a Function of the Applied Potential

   Julen Munarriz, Zisheng Zhang, Philippe Sautet*, and Anastassia N Alexandrova*

   ACS Catalysis, 2022 , 12, 23, 14517–14526

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3. 

   The role of alkali metal cations and platinum-surface hydroxyl in the alkaline hydrogen evolution reaction

   Aamir Hassan Shah, Zisheng Zhang, Zhihong Huang, Sibo Wang, Guangyan Zhong, Chengzhang Wan, Anastassia N Alexandrova*, Yu Huang*, and Xiangfeng Duan*

   Nature Catalysis, 2022 , 5, 10, 923–933

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4. 

   Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions

   Zisheng Zhang, Ziyang Wei, Philippe Sautet*, and Anastassia N. Alexandrova*

   Journal of the American Chemical Society, 2022 , 144, 42, 19284–19293

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5. 

   Molecular design of redox carriers for electrochemical CO 2 capture and concentration

   Jeffrey M Barlow†, Lauren E Clarke†, Zisheng Zhang†, Daniel Bı́m, Katelyn M Ripley, Alessandra Zito, Fikile R Brushett*, Anastassia N Alexandrova*, and Jenny Y Yang*

   Chemical Society Reviews, 2022 , 51, 8415–8433

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6. 

   Inverse molecular design of alkoxides and phenoxides for aqueous direct air capture of CO2

   Zisheng Zhang, Amanda L Kummeth, Jenny Y Yang*, and Anastassia N Alexandrova*

   Proceedings of the National Academy of Sciences, 2022 , 119, 25, e2123496119

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7. Fluxionality of Subnano Clusters Reshapes the Activity Volcano of Electrocatalysis

   Zisheng Zhang, Borna Zandkarimi, Julen Munarriz, Claire E Dickerson, and Anastassia N Alexandrova*

   ChemCatChem, 2022 , 14, 15, e202200345

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8. Modeling the Potential-Dependent Kinetics of CO2 Electroreduction on Single-Nickel Atom Catalysts with Explicit Solvation

   Hongyan Zhao, Hao Cao, Zisheng Zhang, and Yang-Gang Wang*

   ACS Catalysis, 2022 , 12, 18, 11380–11390

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9. Ensemble representation of catalytic interfaces: soloists, orchestras, and everything in-between

   Robert H Lavroff, Harry WT Morgan, Zisheng Zhang, Patricia Poths, and Anastassia N Alexandrova*

   Chemical science, 2022 , 13, 27, 8003–8016

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10. Potential-dependent free energy relationship in interpreting the electrochemical performance of CO2 reduction on single atom catalysts

    Hao Cao†, Zisheng Zhang†, Jie-Wei Chen, and Yang-Gang Wang*

    ACS Catalysis, 2022 , 12, 11, 6606–6617

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11. 

    Pseudo-adsorption and long-range redox coupling during oxygen reduction reaction on single atom electrocatalyst

    Jie-Wei Chen†, Zisheng Zhang†, Hui-Min Yan, Guang-Jie Xia, Hao Cao, and Yang-Gang Wang*

    Nature communications, 2022 , 13, 1, 1734

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12. Theory-driven design of electrocatalysts for the two-electron oxygen reduction reaction based on dispersed metal phthalocyanines

    Yang Wang†, Zisheng Zhang†, Xiao Zhang, Yubo Yuan, Zhan Jiang, Hongzhi Zheng, Yang-Gang Wang, Hua Zhou, and Yongye Liang*

    CCS Chemistry, 2022 , 4, 1, 228–236

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2021

1. Molecular design of dispersed nickel phthalocyanine@ nanocarbon hybrid catalyst for active and stable electroreduction of CO2

   Zisheng Zhang, and Yang-Gang Wang*

   The Journal of Physical Chemistry C, 2021 , 125, 25, 13836–13849

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2020

1. 

   Molecular engineering of dispersed nickel phthalocyanines on carbon nanotubes for selective CO2 reduction

   Xiao Zhang, Yang Wang, Meng Gu, Maoyu Wang, Zisheng Zhang, Weiying Pan, Zhan Jiang, Hongzhi Zheng, Marcos Lucero, Hailiang Wang, George E Sterbinsky, Qing, Yang-Gang Wang*, Zhengxing Feng*, Hongjie Dai, and Yongye Liang*

   Nature Energy, 2020 , 5, 9, 684–692

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2. 

   Ensembles of metastable states govern heterogeneous catalysis on dynamic interfaces

   Zisheng Zhang, Borna Zandkarimi, and Anastassia N Alexandrova*

   Accounts of chemical research, 2020 , 53, 2, 447–458

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3. Hydrogen evolution on restructured B-rich WB: metastable surface states and isolated active sites

   Zisheng Zhang, Zhi-Hao Cui, Elisa Jimenez-Izal, Philippe Sautet*, and Anastassia N Alexandrova*

   ACS Catalysis, 2020 , 10, 23, 13867–13877

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4. Investigating Surface and Gas-Phase Chemistries during the Boron Nitride-Catalyzed Oxidative Dehydrogenation of Propane

   Juan M Venegas, Zisheng Zhang, Theodore O Agbi, William P McDermott, Anastassia Alexandrova, and Ive Hermans

   In 2020 Virtual AIChE Annual Meeting, 2020

5. 

   Why boron nitride is such a selective catalyst for the oxidative dehydrogenation of propane

   Juan M Venegas†, Zisheng Zhang†, Theodore O Agbi, William P McDermott, Anastassia Alexandrova*, and Ive Hermans*

   Angewandte Chemie International Edition, 2020 , 59, 38, 16527–16535

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2019

1. Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride in Conditions of Oxidative Dehydrogenation of Propane

   Zisheng Zhang, Elisa Jimenez-Izal, Ive Hermans, and Anastassia N Alexandrova

   In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019 , 257
2. Phthalocyanine precursors to construct atomically dispersed iron electrocatalysts

   Yang Wang, Maoyu Wang, Zisheng Zhang, Qi Wang, Zhan Jiang, Marcos Lucero, Xing Zhang, Xiaoxiao Li, Meng Gu*, Zhenxing Feng*, and yongye Liang8

   ACS Catalysis, 2019 , 9, 7, 6252–6261

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3. Comparison of TiO 2 and gC 3 N 4 2D/2D nanocomposites from three synthesis protocols for visible-light induced hydrogen evolution

   Ruyi Zhong, Zisheng Zhang, Shuqi Luo, Z Conrad Zhang, Limin Huang*, and Meng Gu*

   Catalysis Science & Technology, 2019 , 9, 1, 75–85

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2018

1. 

   Dynamic phase diagram of catalytic surface of hexagonal boron nitride under conditions of oxidative dehydrogenation of propane

   Zisheng Zhang, Elisa Jimenez-Izal, Ive Hermans, and Anastassia N Alexandrova*

   The journal of physical chemistry letters, 2018 , 10, 1, 20–25

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2. Nickel bis (dithiolene) complexes for electrocatalytic hydrogen evolution: A computational study

   Zisheng Zhang, Tilong Yang, Peng Qin, and Li Dang*

   Journal of Organometallic Chemistry, 2018 , 864, 143–147

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3. Covalently bonded 2D/2D Og-C3N4/TiO2 heterojunction for enhanced visible-light photocatalytic hydrogen evolution

   Ruyi Zhong†, Zisheng Zhang†, Huqiang Yi, Lei Zeng, Chao Tang, Limin Huang*, and Meng Gu*

   Applied Catalysis B: Environmental, 2018 , 237, 1130–1138

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2017

1. 

   Highly selective and active CO2 reduction electrocatalysts based on cobalt phthalocyanine/carbon nanotube hybrid structures

   Xing Zhang, Zishan Wu, Xiao Zhang, Liewu Li, Yanyan Li, Haomin Xu, Xiaoxiao Li, Xiaolu Yu, Zisheng Zhang, Yongye Liang*, and hailiang Wang*

   Nature communications, 2017 , 8, 1, 14675

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