publications

2025

1. 

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

   Zisheng Zhang, and Frank Abild-Pedersen

   ACS Catalysis, 2025 , 15, 14, 12340–12350

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   @article{zhang2025off,
     title = {Off-equilibrium reactivity of boron-enriched metal diboride surfaces in electroreduction conditions},
     author = {Zhang, Zisheng and Abild-Pedersen, Frank},
     journal = {ACS Catalysis},
     volume = {15},
     number = {14},
     pages = {12340--12350},
     year = {2025},
     publisher = {American Chemical Society},
     topics = {restructuring,boride}
   }

2. Amine Structure Governs Corrosion Rates of Copper Catalysts in Electrochemical Reactive Capture of CO2

   Jounghwan Choi, Avishek Banerjee, R Dominic Ross, Zisheng Zhang, Shawn Chiu, Robert L Sacci, Gabriel M Veith, Christopher Hahn, Anastassia N Alexandrova, and Carlos G Morales-Guio

   The Journal of Physical Chemistry C, 2025 , 129, 36, 16009–16019

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   @article{choi2025amine,
     title = {Amine Structure Governs Corrosion Rates of Copper Catalysts in Electrochemical Reactive Capture of CO2},
     author = {Choi, Jounghwan and Banerjee, Avishek and Ross, R Dominic and Zhang, Zisheng and Chiu, Shawn and Sacci, Robert L and Veith, Gabriel M and Hahn, Christopher and Alexandrova, Anastassia N and Morales-Guio, Carlos G},
     journal = {The Journal of Physical Chemistry C},
     volume = {129},
     number = {36},
     pages = {16009--16019},
     year = {2025},
     publisher = {American Chemical Society},
   }

3. Non-equilibrium restructurings in catalysis: A chemical space odyssey

   Zisheng Zhang, and Xuening Zhou

   MRS Communications, 2025 , 15, 6, 1–13

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   @article{zhang2025non,
     title = {Non-equilibrium restructurings in catalysis: A chemical space odyssey},
     author = {Zhang, Zisheng and Zhou, Xuening},
     journal = {MRS Communications},
     volume = {15},
     number = {6},
     pages = {1--13},
     year = {2025},
     publisher = {Springer International Publishing},
     topics = {restructuring,review}
   }

4. Unlocking Switchable Reactivity of MBene via Asymmetric Surface Adsorption

   Zisheng Zhang, and Frank Abild-Pedersen

   The Journal of Physical Chemistry Letters, 2025 , 16, 25, 6501–6508

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   @article{zhang2025unlocking,
     title = {Unlocking Switchable Reactivity of MBene via Asymmetric Surface Adsorption},
     author = {Zhang, Zisheng and Abild-Pedersen, Frank},
     journal = {The Journal of Physical Chemistry Letters},
     volume = {16},
     number = {25},
     pages = {6501--6508},
     year = {2025},
     publisher = {American Chemical Society},
   }

5. Role of surface hydroxyls in atomic-scale copper restructuring during CO electroreduction

   Jie Wei, Zisheng Zhang, Winston Gee, Yu Wei, Ya-Wei Zhou, Matias Herran, Philippe Sautet, Anastassia N Alexandrova, Beatriz Roldan Cuenya, and Christopher S Kley

   Journal of the American Chemical Society, 2025 , 147, 49, 45178–45188

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   @article{wei2025role,
     title = {Role of surface hydroxyls in atomic-scale copper restructuring during CO electroreduction},
     author = {Wei, Jie and Zhang, Zisheng and Gee, Winston and Wei, Yu and Zhou, Ya-Wei and Herran, Matias and Sautet, Philippe and Alexandrova, Anastassia N and Roldan Cuenya, Beatriz and Kley, Christopher S},
     journal = {Journal of the American Chemical Society},
     volume = {147},
     number = {49},
     pages = {45178--45188},
     year = {2025},
     publisher = {American Chemical Society},
   }

6. 

   AlphaNet: scaling up local-frame-based neural network interatomic potentials

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

   npj Computational Materials, 2025 , 11, 1, 332

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   @article{yin2025alphanet,
     title = {AlphaNet: scaling up local-frame-based neural network interatomic potentials},
     author = {Yin, Bangchen and Wang, Jiaao and Du, Weitao and Wang, Pengbo and Ying, Penghua and Jia, Haojun and Zhang, Zisheng and Du, Yuanqi and Gomes, Carla and Duan, Chenru and others},
     journal = {npj Computational Materials},
     volume = {11},
     number = {1},
     pages = {332},
     year = {2025},
     publisher = {Nature Publishing Group UK London},
   }

7. Dopant-dependent boron arrangement and chemistry of metal boride surface

   Zisheng Zhang, and Frank Abild-Pedersen

   ACS Catalysis, 2025 , 15, 16, 12450–12460

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   @article{zhang2025dopant,
     title = {Dopant-dependent boron arrangement and chemistry of metal boride surface},
     author = {Zhang, Zisheng and Abild-Pedersen, Frank},
     journal = {ACS Catalysis},
     volume = {15},
     number = {16},
     pages = {12450--12460},
     year = {2025},
     publisher = {American Chemical Society},
   }

8. 

   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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   @article{cheng2024structure,
     title = {Structure Sensitivity and Catalyst Restructuring for CO2 Electro-reduction on Copper},
     author = {Cheng, Dongfang and Nguyen, Khanh-Ly C and Sumaria, Vaidish and Wei, Ziyang and Zhang, Zisheng and Gee, Winston and Li, Yichen and Morales-Guio, Carlos G and Heyde, Markus and Cuenya, Beatriz Roldan and others},
     year = {2025},
     journal = {ChemRxiv preprint chemrxiv-2024-z3dlp-v2},
   }

9. 

   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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   @article{li2024size,
     title = {Size-dependent effects of Ge addition on the coking and sintering tendency of PtnGex/alumina (n= 4, 7, 11) model catalysts},
     author = {Li, Guangjing and Chiu, Shawn and Morgan, Harry and Fuchs, Autumn and Isakov, Avital and Poths, Patricia and Zhang, Zisheng and Alexandrova, Anastassia and Anderson, Scott},
     year = {2025},
     url = {},
   }

10. 

    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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    @article{wan2025reorganizing,
      author = {Wan, Chengzhang and Zhang, Zisheng and Wang, Sibo and Sun, Qiang and Liu, Ershuai and Zhang, Ao and Chen, Zhengyue and Shah, Aamir Hassan and Fu, Xiaoyang and Alexandrova, Anastassia N. and Jia, Qingying and Huang*, Yu and Duan*, Xiangfeng},
      title = {Reorganizing Pt surface water structure for highly efficient alkaline hydrogen oxidation reaction},
      journal = {Journal of the American Chemical Society},
      pages = {accepted},
      year = {2025},
      badges = {true}
    }

11. 

    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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    @article{zhang2025gocia,
      title = {GOCIA: a grand canonical global optimizer for clusters, interfaces, and adsorbates},
      author = {Zhang*, Zisheng and Gee, Winston and Lavroff, Robert H and Alexandrova*, Anastassia N},
      journal = {Physical Chemistry Chemical Physics},
      volume = {27},
      number = {2},
      pages = {696--706},
      year = {2025},
      publisher = {Royal Society of Chemistry},
      badges = {true},
      topics = {restructuring,review}
    }

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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   @article{lavroff2024cu,
     title = {Cu-Supported ZnO under Conditions of CO2 Reduction to Methanol: Why 0.2 ML Coverage?},
     author = {Lavroff, Robert H and Cummings, Edison and Sawant, Kaustubh and Zhang, Zisheng and Sautet, Philippe and Alexandrova, Anastassia N},
     journal = {The Journal of Physical Chemistry Letters},
     volume = {15},
     number = {47},
     pages = {11745--11752},
     year = {2024},
     publisher = {American Chemical Society},
   }

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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   @article{doi:10.1126/science.adm9814,
     author = {Qie, Boyu and Wang, Ziyi and Jiang, Jingwei and Zhang, Zisheng and Jacobse, Peter H. and Lu, Jiaming and Li, Xinheng and Liu, Fujia and Alexandrova, Anastassia N. and Louie, Steven G. and Crommie, Michael F. and Fischer, Felix R.},
     title = {Synthesis and characterization of low-dimensional N-heterocyclic carbene lattices},
     journal = {Science},
     volume = {384},
     number = {6698},
     pages = {895-901},
     year = {2024},
     doi = {10.1126/science.adm9814},
     url = {https://www.science.org/doi/abs/10.1126/science.adm9814},
   }

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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   @article{zhang2024CuHCO,
     author = {Zhang, Zisheng and Gee, Winston and Alexandrova*, Anastassia N. and Sautet*, Philippe},
     title = {H and CO Co-Induced Cu Adatom Formation in CO2 Electroreduction Conditions},
     journal = {Journal of the American Chemical Society},
     volume = {146},
     number = {23},
     pages = {16119--16127},
     year = {2024},
     badges = {true},
   }

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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   @article{shah2024jacs,
     author = {Shah†, Aamir Hassan and Zhang†, Zisheng and Wan, Chengzhang and Wang, Sibo and Wang, Laiyuan and Alexandrova*, Anastassia N. and Huang*, Yu and Duan*, Xiangfeng},
     title = {Platinum Surface Water Orientation Dictates Hydrogen Evolution Reaction Kinetics in Alkaline Media},
     journal = {Journal of the American Chemical Society},
     volume = {146},
     number = {14},
     pages = {9623--9630},
     year = {2024},
     badges = {true},
   }

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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   @article{yan2024coverage,
     title = {Coverage-Induced Cation Dehydration and Migration for Enhanced CO--CO Coupling on Cu Electrocatalysts},
     author = {Yan, Hui-Min and Zhang, Zisheng and Wang*, Yang-Gang},
     journal = {ACS Catalysis},
     volume = {14},
     pages = {3596--3605},
     year = {2024},
     publisher = {ACS Publications},
     badges = {true}
   }

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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   @article{zhang2024modeling,
     title = {Modeling Interfacial Dynamics on Single Atom Electrocatalysts: Explicit Solvation and Potential Dependence},
     author = {Zhang, Zisheng and Li, Jun and Wang*, Yang-Gang},
     journal = {Accounts of Chemical Research},
     volume = {57},
     number = {2},
     pages = {198--207},
     year = {2024},
     publisher = {ACS Publications},
     badges = {true},
   }

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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   @article{cendejas2023tracking,
     title = {Tracking Active Phase Behavior on Boron Nitride during the Oxidative Dehydrogenation of Propane Using Operando X-Ray Raman Spectroscopy},
     author = {Cendejas, Melissa C and Paredes Mellone, Oscar A and Kurumbail, Unni and Zhang, Zisheng and Jansen, Jacob H and Ibrahim, Faysal and Dong, Son and Vinson, John and Alexandrova, Anastassia N and Sokaras, Dimosthenis and others},
     journal = {Journal of the American Chemical Society},
     volume = {145},
     number = {47},
     pages = {25686--25694},
     year = {2023},
     publisher = {ACS Publications},
     badges = {true}
   }

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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   @article{yu2023kinetic,
     title = {Kinetic pathways of fast lithium transport in solid electrolyte interphases with discrete inorganic components},
     author = {Yu†, Yikang and Koh†, Hyeongjun and Zhang†, Zisheng and Yang, Zhenzhen and Alexandrova, Anastassia N and Agarwal, Mangilal and Stach, Eric A and Xie, Jian},
     journal = {Energy \& Environmental Science},
     volume = {16},
     number = {12},
     pages = {5904--5915},
     year = {2023},
     publisher = {Royal Society of Chemistry},
   }

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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   @article{zhang2023hBN,
     title = {Off-stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane},
     author = {Zhang, Zisheng and Hermans, Ive and Alexandrova*, Anastassia N},
     journal = {Journal of the American Chemical Society},
     volume = {145},
     number = {31},
     pages = {17265-17273},
     year = {2023},
     badges = {true},
   }

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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   @article{cao2023engineering,
     author = {Cao, Hao and Wang, Qilun and Zhang, Zisheng and Yan, Hui-Min and Zhao, Hongyan and Yang, Hong Bin and Liu, Bin and Li, Jun and Wang, Yang-Gang},
     title = {Engineering Single-Atom Electrocatalysts for Enhancing Kinetics of Acidic Volmer Reaction},
     journal = {Journal of the American Chemical Society},
     volume = {145},
     number = {24},
     pages = {13038-13047},
     year = {2023},
     doi = {10.1021/jacs.2c13418},
     badges = {true},
   }

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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   @article{wan2023amorphous,
     title = {Amorphous nickel hydroxide shell tailors local chemical environment on platinum surface for alkaline hydrogen evolution reaction},
     author = {Wan, Chengzhang and Zhang, Zisheng and Dong, Juncai and Xu, Mingjie and Pu, Heting and Baumann, Daniel and Lin, Zhaoyang and Wang, Sibo and Huang, Jin and Shah, Aamir Hassan and Pan, Xiaoqing and Hu, Tiandou and Alexandrova*, Anastassia N. and Huang*, Yu and Duan*, Xiangfeng},
     journal = {Nature Materials},
     volume = {22},
     pages = {1022-1029},
     year = {2023},
     publisher = {Nature Publishing Group UK London},
     badges = {true},
   }

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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   @article{zheng2023dispersed,
     author = {Zheng, Hongzhi and Li, Huan and Zhang, Zisheng and Wang, Xiaojun and Jiang, Zhan and Tang, Yirong and Zhang, Jibo and Emley, Benjamin and Zhang, Ye and Zhou, Hua and Yao*, Yan and Liang*, Yongye},
     title = {Dispersed Nickel Phthalocyanine Molecules on Carbon Nanotubes as Cathode Catalysts for Li-CO2 Batteries},
     journal = {Small},
     year = {2023},
     volume = {accepted},
     %number = {n/a},
     pages = {2302768},
     keywords = {cathode catalysts, cyano modification, Li-CO2 batteries, nickel phthalocyanine},
     doi = {https://doi.org/10.1002/smll.202302768},
   }

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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   @article{cheng2023restructuring,
     title = {Restructuring and Activation of Cu (111) under Electrocatalytic Reduction Conditions},
     author = {Cheng, Dongfang and Wei, Ziyang and Zhang, Zisheng and Broekmann, Peter and Alexandrova*, Anastassia N and Sautet*, Philippe},
     journal = {Angewandte Chemie International Edition},
     year = {2023},
     volume = {135},
     number = {20},
     pages = {e202218575},
     publisher = {Wiley Online Library},
     badges = {true},
     doi = {10.1002/anie.202218575},
   }

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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   @article{zhang2023hydrogen,
     title = {Hydrogen Evolution on FTO-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity},
     author = {Zhang†, Zisheng and Masubuchi†, Tsugunosuke and Sautet, Philippe and Anderson*, Scott L and Alexandrova*, Anastassia N},
     journal = {Angewandte Chemie International Edition},
     year = {2023},
     volume = {135},
     number = {20},
     pages = {e202218210},
     publisher = {Wiley Online Library},
     badges = {true},
     doi = {10.1002/anie.202218210},
   }

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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   @article{zito2022electrochemical,
     title = {Electrochemical Carbon Dioxide Capture and Concentration},
     author = {Zito, Alessandra and Clarke, Lauren and Barlow, Jeffrey and Bim, Daniel and Zhang, Zisheng and Ripley, Katelyn and Li, Clarabella and Kummeth, Amanda and Leonard, McLain and Alexandrova*, Anastassia N and Brushett*, Fikile R and Yang*, Jenny Y},
     journal = {Chemical Reviews},
     volume = {123},
     number = {13},
     pages = {8069-8098},
     year = {2023},
   }

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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    @article{poths2023got,
      title = {Got Coke? Self-Limiting Poisoning Makes an Ultra Stable and Selective Sub-Nano Cluster Catalyst},
      author = {Poths, Patricia and Li, Guangjing and Masubuchi, Tsugunosuke and Morgan, Harry WT and Zhang, Zisheng and Alexandrova*, Anastassia N and Anderson*, Scott L},
      journal = {ACS Catalysis},
      volume = {13},
      number = {2},
      pages = {1533--1544},
      year = {2023},
      publisher = {ACS Publications},
    }

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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   @article{jiang2022molecular,
     title = {Molecular Catalyst with Near 100\% Selectivity for CO2 Reduction in Acidic Electrolytes},
     author = {Jiang, Zhan and Zhang, Zisheng and Li, Huan and Tang, Yirong and Yuan, Yubo and Zao, Jie and Zheng, Hongzhi and Liang*, Yongye},
     journal = {Advanced Energy Materials},
     volume = {13},
     number = {6},
     pages = {2203603},
     year = {2022},
   }

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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   @article{munarriz2022graphite,
     author = {Munarriz, Julen and Zhang, Zisheng and Sautet*, Philippe and Alexandrova*, Anastassia N},
     journal = {ACS Catalysis},
     volume = {12},
     number = {23},
     pages = {14517--14526},
     year = {2022},
     publisher = {American Chemical Society},
   }

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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   @article{shah2022role,
     title = {The role of alkali metal cations and platinum-surface hydroxyl in the alkaline hydrogen evolution reaction},
     author = {Shah, Aamir Hassan and Zhang, Zisheng and Huang, Zhihong and Wang, Sibo and Zhong, Guangyan and Wan, Chengzhang and Alexandrova*, Anastassia N and Huang*, Yu and Duan*, Xiangfeng},
     journal = {Nature Catalysis},
     volume = {5},
     number = {10},
     pages = {923--933},
     year = {2022},
     publisher = {Nature Publishing Group UK London},
     doi = {10.1038/s41929-022-00851-x},
     badges = {true}
   }

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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   @article{zhang2022hydrogen,
     title = {Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions},
     author = {Zhang, Zisheng and Wei, Ziyang and Sautet*, Philippe and Alexandrova*, Anastassia N.},
     journal = {Journal of the American Chemical Society},
     volume = {144},
     number = {42},
     pages = {19284--19293},
     year = {2022},
     publisher = {American Chemical Society},
     badges = {true},
     doi = {10.1021/jacs.2c06188}
   }

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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   @article{barlow2022molecular,
     title = {Molecular design of redox carriers for electrochemical CO 2 capture and concentration},
     author = {Barlow†, Jeffrey M and Clarke†, Lauren E and Zhang†, Zisheng and B{\'\i}m, Daniel and Ripley, Katelyn M and Zito, Alessandra and Brushett*, Fikile R and Alexandrova*, Anastassia N and Yang*, Jenny Y},
     journal = {Chemical Society Reviews},
     volume = {51},
     pages = {8415--8433},
     year = {2022},
     publisher = {Royal Society of Chemistry},
     badges = {true},
     doi = {10.1039/D2CS00367H}
   }

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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   @article{zhang2022inverse,
     title = {Inverse molecular design of alkoxides and phenoxides for aqueous direct air capture of CO2},
     author = {Zhang, Zisheng and Kummeth, Amanda L and Yang*, Jenny Y and Alexandrova*, Anastassia N},
     journal = {Proceedings of the National Academy of Sciences},
     volume = {119},
     number = {25},
     pages = {e2123496119},
     year = {2022},
     publisher = {National Academy of Sciences},
     badges = {true},
     doi = {10.1073/pnas.2123496119}
   }

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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   @article{zhang2022fluxionality,
     title = {Fluxionality of Subnano Clusters Reshapes the Activity Volcano of Electrocatalysis},
     author = {Zhang, Zisheng and Zandkarimi, Borna and Munarriz, Julen and Dickerson, Claire E and Alexandrova*, Anastassia N},
     journal = {ChemCatChem},
     volume = {14},
     number = {15},
     pages = {e202200345},
     year = {2022},
     publisher = {Wiley Online Library},
   }

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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   @article{zhao2022modeling,
     title = {Modeling the Potential-Dependent Kinetics of CO2 Electroreduction on Single-Nickel Atom Catalysts with Explicit Solvation},
     author = {Zhao, Hongyan and Cao, Hao and Zhang, Zisheng and Wang*, Yang-Gang},
     journal = {ACS Catalysis},
     volume = {12},
     number = {18},
     pages = {11380--11390},
     year = {2022},
     publisher = {American Chemical Society},
   }

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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   @article{lavroff2022ensemble,
     title = {Ensemble representation of catalytic interfaces: soloists, orchestras, and everything in-between},
     author = {Lavroff, Robert H and Morgan, Harry WT and Zhang, Zisheng and Poths, Patricia and Alexandrova*, Anastassia N},
     journal = {Chemical science},
     volume = {13},
     number = {27},
     pages = {8003--8016},
     year = {2022},
     publisher = {Royal Society of Chemistry},
   }

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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    @article{cao2022potential,
      title = {Potential-dependent free energy relationship in interpreting the electrochemical performance of CO2 reduction on single atom catalysts},
      author = {Cao†, Hao and Zhang†, Zisheng and Chen, Jie-Wei and Wang*, Yang-Gang},
      journal = {ACS Catalysis},
      volume = {12},
      number = {11},
      pages = {6606--6617},
      year = {2022},
      publisher = {American Chemical Society},
    }

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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    @article{chen2022pseudo,
      title = {Pseudo-adsorption and long-range redox coupling during oxygen reduction reaction on single atom electrocatalyst},
      author = {Chen†, Jie-Wei and Zhang†, Zisheng and Yan, Hui-Min and Xia, Guang-Jie and Cao, Hao and Wang*, Yang-Gang},
      journal = {Nature communications},
      volume = {13},
      number = {1},
      pages = {1734},
      year = {2022},
      publisher = {Nature Publishing Group UK London},
      badges = {true},
      doi = {10.1038/s41467-022-29357-7}
    }

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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    @article{wang2022theory,
      title = {Theory-driven design of electrocatalysts for the two-electron oxygen reduction reaction based on dispersed metal phthalocyanines},
      author = {Wang†, Yang and Zhang†, Zisheng and Zhang, Xiao and Yuan, Yubo and Jiang, Zhan and Zheng, Hongzhi and Wang, Yang-Gang and Zhou, Hua and Liang*, Yongye},
      journal = {CCS Chemistry},
      volume = {4},
      number = {1},
      pages = {228--236},
      year = {2022},
      publisher = {Chinese Chemical Society Zhongguancun, Haidian, Beijing 100190, China},
    }

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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   @article{zhang2021molecular,
     title = {Molecular design of dispersed nickel phthalocyanine@ nanocarbon hybrid catalyst for active and stable electroreduction of CO2},
     author = {Zhang, Zisheng and Wang*, Yang-Gang},
     journal = {The Journal of Physical Chemistry C},
     volume = {125},
     number = {25},
     pages = {13836--13849},
     year = {2021},
     publisher = {American Chemical Society},
   }

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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   @article{zhang2020molecular,
     title = {Molecular engineering of dispersed nickel phthalocyanines on carbon nanotubes for selective CO2 reduction},
     author = {Zhang, Xiao and Wang, Yang and Gu, Meng and Wang, Maoyu and Zhang, Zisheng and Pan, Weiying and Jiang, Zhan and Zheng, Hongzhi and Lucero, Marcos and Wang, Hailiang and Sterbinsky, George E and a Qing and Wang*, Yang-Gang and Feng*, Zhengxing and Dai, Hongjie and Liang*, Yongye},
     journal = {Nature Energy},
     volume = {5},
     number = {9},
     pages = {684--692},
     year = {2020},
     publisher = {Nature Publishing Group UK London},
     badges = {true},
     doi = {10.1038/s41560-020-0667-9}
   }

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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   @article{zhang2020ensembles,
     title = {Ensembles of metastable states govern heterogeneous catalysis on dynamic interfaces},
     author = {Zhang, Zisheng and Zandkarimi, Borna and Alexandrova*, Anastassia N},
     journal = {Accounts of chemical research},
     volume = {53},
     number = {2},
     pages = {447--458},
     year = {2020},
     publisher = {American Chemical Society},
     badges = {true},
     doi = {10.1021/acs.accounts.9b00531}
   }

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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   @article{zhang2020hydrogen,
     title = {Hydrogen evolution on restructured B-rich WB: metastable surface states and isolated active sites},
     author = {Zhang, Zisheng and Cui, Zhi-Hao and Jimenez-Izal, Elisa and Sautet*, Philippe and Alexandrova*, Anastassia N},
     journal = {ACS Catalysis},
     volume = {10},
     number = {23},
     pages = {13867--13877},
     year = {2020},
     publisher = {American Chemical Society},
   }

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

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   @inproceedings{venegas2020investigating,
     title = {Investigating Surface and Gas-Phase Chemistries during the Boron Nitride-Catalyzed Oxidative Dehydrogenation of Propane},
     author = {Venegas, Juan M and Zhang, Zisheng and Agbi, Theodore O and McDermott, William P and Alexandrova, Anastassia and Hermans, Ive},
     booktitle = {2020 Virtual AIChE Annual Meeting},
     year = {2020},
     organization = {AIChE}
   }

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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   @article{venegas2020boron,
     title = {Why boron nitride is such a selective catalyst for the oxidative dehydrogenation of propane},
     author = {Venegas†, Juan M and Zhang†, Zisheng and Agbi, Theodore O and McDermott, William P and Alexandrova*, Anastassia and Hermans*, Ive},
     journal = {Angewandte Chemie International Edition},
     volume = {59},
     number = {38},
     pages = {16527--16535},
     year = {2020},
     publisher = {Wiley Online Library},
     badges = {true},
     doi = {10.1002/anie.202003695}
   }

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

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   @inproceedings{zhang2019dynamic,
     title = {Dynamic Phase Diagram of Catalytic Surface of Hexagonal Boron Nitride in Conditions of Oxidative Dehydrogenation of Propane},
     author = {Zhang, Zisheng and Jimenez-Izal, Elisa and Hermans, Ive and Alexandrova, Anastassia N},
     booktitle = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
     volume = {257},
     year = {2019},
     organization = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA}
   }

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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   @article{wang2019phthalocyanine,
     title = {Phthalocyanine precursors to construct atomically dispersed iron electrocatalysts},
     author = {Wang, Yang and Wang, Maoyu and Zhang, Zisheng and Wang, Qi and Jiang, Zhan and Lucero, Marcos and Zhang, Xing and Li, Xiaoxiao and Gu*, Meng and Feng*, Zhenxing and Liang8, yongye},
     journal = {ACS Catalysis},
     volume = {9},
     number = {7},
     pages = {6252--6261},
     year = {2019},
     publisher = {American Chemical Society},
   }

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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   @article{zhong2019comparison,
     title = {Comparison of TiO 2 and gC 3 N 4 2D/2D nanocomposites from three synthesis protocols for visible-light induced hydrogen evolution},
     author = {Zhong, Ruyi and Zhang, Zisheng and Luo, Shuqi and Zhang, Z Conrad and Huang*, Limin and Gu*, Meng},
     journal = {Catalysis Science \& Technology},
     volume = {9},
     number = {1},
     pages = {75--85},
     year = {2019},
     publisher = {Royal Society of Chemistry},
   }

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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   @article{zhang2018dynamic,
     title = {Dynamic phase diagram of catalytic surface of hexagonal boron nitride under conditions of oxidative dehydrogenation of propane},
     author = {Zhang, Zisheng and Jimenez-Izal, Elisa and Hermans, Ive and Alexandrova*, Anastassia N},
     journal = {The journal of physical chemistry letters},
     volume = {10},
     number = {1},
     pages = {20--25},
     year = {2018},
     publisher = {ACS Publications},
     doi = {10.1021/acs.jpclett.8b03373}
   }

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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   @article{zhang2018nickel,
     title = {Nickel bis (dithiolene) complexes for electrocatalytic hydrogen evolution: A computational study},
     author = {Zhang, Zisheng and Yang, Tilong and Qin, Peng and Dang*, Li},
     journal = {Journal of Organometallic Chemistry},
     volume = {864},
     pages = {143--147},
     year = {2018},
     publisher = {Elsevier},
   }

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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   @article{zhong2018covalently,
     title = {Covalently bonded 2D/2D Og-C3N4/TiO2 heterojunction for enhanced visible-light photocatalytic hydrogen evolution},
     author = {Zhong†, Ruyi and Zhang†, Zisheng and Yi, Huqiang and Zeng, Lei and Tang, Chao and Huang*, Limin and Gu*, Meng},
     journal = {Applied Catalysis B: Environmental},
     volume = {237},
     pages = {1130--1138},
     year = {2018},
     publisher = {Elsevier},
   }

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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   @article{zhang2017highly,
     title = {Highly selective and active CO2 reduction electrocatalysts based on cobalt phthalocyanine/carbon nanotube hybrid structures},
     author = {Zhang, Xing and Wu, Zishan and Zhang, Xiao and Li, Liewu and Li, Yanyan and Xu, Haomin and Li, Xiaoxiao and Yu, Xiaolu and Zhang, Zisheng and Liang*, Yongye and Wang*, hailiang},
     journal = {Nature communications},
     volume = {8},
     number = {1},
     pages = {14675},
     year = {2017},
     publisher = {Nature Publishing Group UK London},
     doi = {10.1038/ncomms14675}
   }