张国帧｜中国科学技术大学｜学者主页

2026

Cooperative Effects of Active Sites in Single-Atom Catalysts.

Min Hu, Yu-Lan Han, Qin-Kun Li, Ke Ye, Guozhen Zhang

Journal of Physical Chemistry Letters

DOI

2026

An Excited-State Lone Pair-π* Interaction Enables Red Shift of Fluorescence of Neutral GFP-type Chromophores.

Peng Lu, Guozhen Zhang

Journal of Physical Chemistry A

DOI

2026

Inversed Cation Size Effects on Methanol Formations From CO2 Electroreduction by Immobilized Cobalt Phthalocyanine

Ke Ye, Min Hu, Guozhen Zhang, Mårten S G Ahlquist

Angewandte Chemie

DOI

2026

Alkali Cations Promote CO2 Electroreduction on Cu(100) Surfaces under Acidic Conditions by Suppressing Surface Hydrogen Passivation: A Multiscale Modeling Perspective

Ke Ye, Qin-Kun Li, Min Hu, Guozhen Zhang, Mårten S G Ahlquist

Journal of the American Chemical Society

DOI

2026

Inside Back Cover: Support‐Induced Interfacial Effects Steer Methanol Selectivity in CO2 Electroreduction by Immobilized Cobalt Phthalocyanine (Angew. Chem. 8/2026)

Ke Ye, Min Hu, Guozhen Zhang, Mårten S. G. Ahlquist

Angewandte Chemie

DOI

2026

Inside Back Cover: Support‐Induced Interfacial Effects Steer Methanol Selectivity in CO2 Electroreduction by Immobilized Cobalt Phthalocyanine (Angew. Chem. Int. Ed. 8/2026)

Ke Ye, Min Hu, Guozhen Zhang, Mårten S. G. Ahlquist

Angewandte Chemie International Edition

DOI

2025

How Cation Size Modulates the Anion Effect in CO2 Electroreduction: Insights from Multiscale Modeling of Electrochemical Interfaces

Ke Ye, Yulan Han, Fan Wu, Xiran Cheng, Zhi-Yao Duan, Guozhen Zhang, P. Hu, Mårten S. G. Ahlquist

ACS Catalysis

DOI

2025

Secondary Coordination Effects of Adjacent Metal Center in Metal-Nitrogen-Carbon Improve Scaling Relation of Oxygen Electrocatalysis.

Ke Ye, Yulan Han, Min Hu, P. Hu, Mårten S. G. Ahlquist, Guozhen Zhang

Journal of Physical Chemistry Letters

DOI

2025

Decoding Electric Double Layer Effects on CO 2 Electroreduction on Ni–N–C via Multiscale Modeling

Ke Ye, Yulan Han, Fan Wu, Min Hu, Zhi-Yao Duan, P. Hu, Guozhen Zhang, Mårten S. G. Ahlquist

ACS Catalysis

DOI

2025

Identifying a highly efficient molecular photocatalytic CO2 reduction system via descriptor-based high-throughput screening

Yangguang Hu, Can Yu, Song Wang, Qian Wang, M. Reinhard, Guozhen Zhang, Fei Zhan, Hao Wang, Dean Skoien, T. Kroll, Pei Su, Lei Li, Ao-Bo Chen, Guangyu Liu, Hai-Feng Lv, D. Sokaras, Chao Gao, Jun Jiang, Ye Tao, Yu-Jie Xiong

Nature Catalysis

DOI

2025

Automatic Discovery and Optimal Generation of Amorphous High-Entropy Electrocatalysts.

Z. Lei, Yan Huang, Yuan-Min Zhu, Dong-Lai Zhou, Yu Chen, Song Wang, Wan-Xia Li, Huirong Li, Xiao-Ke Xi, Yang Liu, Yu-Chen Zhang, Guozhen Zhang, Xiyu Li, Qing Zhu, Bai-Cheng Zhang, Shuo Feng, Sheng Ye, Wensheng Yan, Shuo Zhang, Shuhong Jiao, Jun Jiang, M. Gu, Rui-Guo Cao, Yi Luo

Journal of the American Chemical Society

DOI

2025

Support‐Induced Interfacial Effects Steer Methanol Selectivity in CO 2 Electroreduction by Immobilized Cobalt Phthalocyanine

Ke Ye, Min Hu, Guozhen Zhang, Mårten S. G. Ahlquist

Angewandte Chemie

DOI

2025

Improving the Methane Oxidation by Self‐Adaptive Optimization of Liquid‐Metal Catalysts

Haoran Zhang, Yinhe Wang, Xiaokang Liu, Fan Wu, Xiaoqian Wang, Chunrong Ma, Xiao Han, Yihua Ran, Yan Zhang, Zhiwen Zhang, Qiang Xu, Zhandong Wang, Guozhen Zhang, Jing Wang, Jun Cai, Zhi Liu, Yu Zhang, Tao Yao, Jun Jiang, Yuen Shing Wu

Angewandte Chemie

DOI

2024

Machine Learning Prediction of Molecular Binding Profiles on Metal-Porphyrin via Spectroscopic Descriptors.

Ke Ye, Song Wang, Yan Huang, Min Hu, Dong-Lai Zhou, Yi Luo, Sheng Ye, Guozhen Zhang, Jun Jiang

Journal of Physical Chemistry Letters

DOI

2024

Repairing Noise-Contaminated Low-Frequency Vibrational Spectra with an Attention U-Net.

Guo-Kun Yang, Hengyu Xiao, Hao Gao, Bai-Cheng Zhang, Wei Hu, Cheng Chen, Qinyu Qiao, Guozhen Zhang, Shuo Feng, Dao-Bin Liu, Yang Wang, Jun Jiang, Yi Luo

Journal of the American Chemical Society

DOI

2024

Artificial Intelligence-based Amide-II Infrared Spectroscopy Simulation for Monitoring Protein Hydrogen Bonding Dynamics.

Sheng Ye, Kai Zhong, Yan Huang, Guozhen Zhang, Chang-Yin Sun, Jun Jiang

Journal of the American Chemical Society

DOI

2024

Electrosynthesis of an Improbable Directly Bonded Phosphorene‐Fullerene Heterodimensional Hybrid toward Boosted Photocatalytic Hydrogen Evolution

He Zhang, Yanbo Li, Shengkun Liu, Zhiwei Xu, Zehua Liu, Chao Gao, Guozhen Zhang, Qiang Fu, Pingwu Du, Jun Jiang, Junfa Zhu, Yujie Xiong, Guan‐Wu Wang, Shangfeng Yang

Angewandte Chemie

DOI

2023

Leveraging Interlayer Interaction in M-N-C Catalysts for Enhanced Activity in Oxygen Reduction Reactions.

Yulan Han, Ke Ye, Yang Huang, Ziye Wu, P. Hu, Guozhen Zhang

Journal of Physical Chemistry Letters

DOI

2023

Computation-based regulation of excitonic effects in donor-acceptor covalent organic frameworks for enhanced photocatalysis

Yunyang Qian, Yulan Han, Xiyuan Zhang, Ge Yang, Guozhen Zhang, Hai-Long Jiang

Nature Communications

DOI

2023

Insight into the Mechanism for Catalytic Activity of the Oxygen/Hydrogen Evolution Reaction on a Dual-Site Catalyst.

Min Hu, Ke Ye, Guozhen Zhang, Xi-Yue Li, Jun Jiang

Journal of Physical Chemistry Letters

DOI

2023

Catalytic Structure Design by AI Generating with Spectroscopic Descriptors.

Tongtong Yang, Dong-Lai Zhou, Sheng Ye, Xi-Yue Li, Huirong Li, Yi Feng, Zifan Jiang, Li Yang, Ke Ye, Yixi Shen, Shuang Jiang, Shuo Feng, Guozhen Zhang, Yan Huang, Song Wang, Jun Jiang

Journal of the American Chemical Society

DOI

2023

Charge Steering in Heterojunction Photocatalysis: General Principles, Design, Construction, and Challenges

Mesfin Eshete, Xi-Yue Li, Li Yang, Xijun Wang, Jin-Xiao Zhang, Liyan Xie, Linjie Deng, Guozhen Zhang, Jun Jiang

Small Science

DOI

2023

Automated synthesis of oxygen-producing catalysts from Martian meteorites by a robotic AI chemist

Qing Zhu, Yan Huang, Dong-Lai Zhou, Luyuan Zhao, Lu-Lu Guo, Ruyu Yang, Zixu Sun, Man Luo, Fei Zhang, Hengyu Xiao, Xinsheng Tang, Xu-Chun Zhang, Tao Song, Xiang Li, Baochen Chong, Junyi Zhou, Yihan Zhang, Bai-Cheng Zhang, Jiaqi Cao, Guozhen Zhang, Song Wang, Gui-Lin Ye, Wanjun Zhang, Haitao Zhao, Shuang Cong, Huirong Li, Li-Li Ling, Zhe Zhang, Wei-Wei Shang, Jun Jiang, Ying-Jun Luo

Nature Synthesis

DOI

2022

Electronic Perturbation of Copper Single-Atom CO2 Reduction Catalysts in a Molecular Way.

Hai-Yuan Zou, Gang Zhao, Hao Dai, Hong-Liang Dong, W. Luo, Wen Wang, Zhouguang Lu, Yi Luo, Guozhen Zhang, Lele Duan

Angewandte Chemie

DOI

2022

Utilizing High Coordination Diversity in Carbon Nanocone Supported Catalytic Single-Atom Sites for Screening of Optimal Activity.

Linjie Deng, Xi-Yue Li, Guozhen Zhang, Qiquan Luo, Li Yang, Jun Jiang

Journal of Physical Chemistry Letters

DOI

2022

Quantitatively Determining Surface-Adsorbate Properties from Vibrational Spectroscopy with Interpretable Machine Learning.

Xijun Wang, Shuang Jiang, Wei Hu, Sheng Ye, Tai-Ran Wang, Fan Wu, Li Yang, Xi-Yue Li, Guozhen Zhang, Xin Chen, Jun Jiang, Yi Luo

Journal of the American Chemical Society

DOI

2021

Cooperative Single-Atom Active Centers for Attenuating the Linear Scaling Effect in the Nitrogen Reduction Reaction.

Ke Ye, Min Hu, Qin-Kun Li, Yi Luo, Jun Jiang, Guozhen Zhang

Journal of Physical Chemistry Letters

DOI

2021

Modulating Charge Separation and Intersystem Crossing in Donor-Switch-Acceptor Systems: A Computational Study.

Yuanyuan Chong, Xiaolong Zhang, Biao Chen, Ran Liu, Ziye Wu, Guo-Qing Zhang, Jun Jiang, S. Mukamel, Guozhen Zhang

Journal of Physical Chemistry A

DOI

2020

Enabling Efficient Charge Separation for Optoelectronic Conversion via an Energy-Dependent Z‑Scheme n‑Semiconductor–Metal–p-Semiconductor Schottky Heterojunction

Mesfin Eshete, Yang Li, Edward H. Sharman, Xiyu Li, Xijun Wang, Guozhen Zhang, Jun Jiang

The Journal of Physical Chemistry Letters

DOI

2020

Impact of Active Site Density on Oxygen Reduction Reactions Using Monodispersed Fe–N–C Single-Atom Catalysts

Yulan Han, Qin-Kun Li, Ke Ye, Yi Luo, Jun Jiang, Guozhen Zhang

ACS Applied Materials & Interfaces

DOI

2019

Tracking Structural Self‐Reconstruction and Identifying True Active Sites toward Cobalt Oxychloride Precatalyst of Oxygen Evolution Reaction

Hongliang Jiang, Qun He, Xiyu Li, Xiaozhi Su, Youkui Zhang, Shuangming Chen, Shuo Zhang, Guozhen Zhang, Jun Jiang, Yi Luo, Pulickel Madhavapanicker Ajayan, Li Song

Advanced Materials

DOI

2019

Graphene–boron nitride hybrid-supported single Mo atom electrocatalysts for efficient nitrogen reduction reaction

Yan Hao Huang, Tongtong Yang, Yang Li, Ran Liu, Guozhen Zhang, Jun Jiang, Yi Luo, Ping Lian, Shaobin Tang

Journal of Materials Chemistry A

DOI

2019

Isolating hydrogen from oxygen in photocatalytic water splitting with a carbon-quantum-dot/carbon-nitride hybrid

Xijun Wang, Xiang Jiang, Edward H. Sharman, Yang Li, Xiyu Li, Guozhen Zhang, Jin Zhao, Yi Luo, Jun Jiang

Journal of Materials Chemistry A

DOI

2019

A novel energy-dependent p-semiconductor–metal–n-semiconductor heterojunction for selectively steering charge flow in a Z -scheme photocatalyst

Xiyu Li, Mesfin Eshete, Xin Li, Tian Xie, Guozhen Zhang, Liyan Xie, Chuanyi Jia, Yi Luo, Jun Jiang

Journal of Materials Chemistry A

DOI

2018

Energy Materials Design for Steering Charge Kinetics

Guozhen Zhang, Yang Li, Xijun Wang, Ziye Wu, Jun Jiang, Yi Luo

Advanced Materials

DOI

2018

A computational study on the tunability of woven covalent organic frameworks for photocatalysis

Ke Chen, Yang Li, Ziye Wu, Chen Changlun, Jun Jiang, Guozhen Zhang

Physical Chemistry Chemical Physics

DOI

2017

0D–2D Quantum Dot: Metal Dichalcogenide Nanocomposite Photocatalyst Achieves Efficient Hydrogen Generation

Xiao‐Yuan Liu, Hao Chen, Ruili Wang, Yuequn Shang, Qiong Zhang, Wei Li, Guozhen Zhang, Juan Su, Cao‐Thang Dinh, Francisco Pelayo García de Arquer, Jie Li, Jun Jiang, Qixi Mi, Rui Si, Xiaopeng Li, Yuhan Sun, Yi‐Tao Long, He Tian, Edward Hartley Sargent, Zhijun Ning

Advanced Materials

DOI

2017

Structure-dependent luminescence of tetra-(4-pyridylphenyl)ethylene: a first-principles study

Ziye Wu, Guozhen Zhang, Edward H. Sharman, Peng Cui, Jun Jiang

Physical Chemistry Chemical Physics

DOI

2016

A First-Principle Study of Synergized O2 Activation and CO Oxidation by Ag Nanoparticles on TiO2(101) Support

Chuanyi Jia, Guozhen Zhang, Wenhui Zhong, Jun Jiang

ACS Applied Materials & Interfaces

DOI

精选作品

期刊论文

Cooperative Effects of Active Sites in Single-Atom Catalysts.

An Excited-State Lone Pair-π* Interaction Enables Red Shift of Fluorescence of Neutral GFP-type Chromophores.

Inversed Cation Size Effects on Methanol Formations From CO2 Electroreduction by Immobilized Cobalt Phthalocyanine

Alkali Cations Promote CO2 Electroreduction on Cu(100) Surfaces under Acidic Conditions by Suppressing Surface Hydrogen Passivation: A Multiscale Modeling Perspective

Inside Back Cover: Support‐Induced Interfacial Effects Steer Methanol Selectivity in CO2 Electroreduction by Immobilized Cobalt Phthalocyanine (Angew. Chem. 8/2026)

Inside Back Cover: Support‐Induced Interfacial Effects Steer Methanol Selectivity in CO2 Electroreduction by Immobilized Cobalt Phthalocyanine (Angew. Chem. Int. Ed. 8/2026)

How Cation Size Modulates the Anion Effect in CO2 Electroreduction: Insights from Multiscale Modeling of Electrochemical Interfaces

Secondary Coordination Effects of Adjacent Metal Center in Metal-Nitrogen-Carbon Improve Scaling Relation of Oxygen Electrocatalysis.

Decoding Electric Double Layer Effects on CO 2 Electroreduction on Ni–N–C via Multiscale Modeling

Identifying a highly efficient molecular photocatalytic CO2 reduction system via descriptor-based high-throughput screening

Automatic Discovery and Optimal Generation of Amorphous High-Entropy Electrocatalysts.

Support‐Induced Interfacial Effects Steer Methanol Selectivity in CO 2 Electroreduction by Immobilized Cobalt Phthalocyanine

Improving the Methane Oxidation by Self‐Adaptive Optimization of Liquid‐Metal Catalysts

Machine Learning Prediction of Molecular Binding Profiles on Metal-Porphyrin via Spectroscopic Descriptors.

Repairing Noise-Contaminated Low-Frequency Vibrational Spectra with an Attention U-Net.

Artificial Intelligence-based Amide-II Infrared Spectroscopy Simulation for Monitoring Protein Hydrogen Bonding Dynamics.

Electrosynthesis of an Improbable Directly Bonded Phosphorene‐Fullerene Heterodimensional Hybrid toward Boosted Photocatalytic Hydrogen Evolution

Leveraging Interlayer Interaction in M-N-C Catalysts for Enhanced Activity in Oxygen Reduction Reactions.

Computation-based regulation of excitonic effects in donor-acceptor covalent organic frameworks for enhanced photocatalysis

Insight into the Mechanism for Catalytic Activity of the Oxygen/Hydrogen Evolution Reaction on a Dual-Site Catalyst.

Catalytic Structure Design by AI Generating with Spectroscopic Descriptors.

Charge Steering in Heterojunction Photocatalysis: General Principles, Design, Construction, and Challenges

Automated synthesis of oxygen-producing catalysts from Martian meteorites by a robotic AI chemist

Electronic Perturbation of Copper Single-Atom CO2 Reduction Catalysts in a Molecular Way.

Utilizing High Coordination Diversity in Carbon Nanocone Supported Catalytic Single-Atom Sites for Screening of Optimal Activity.

Quantitatively Determining Surface-Adsorbate Properties from Vibrational Spectroscopy with Interpretable Machine Learning.

Cooperative Single-Atom Active Centers for Attenuating the Linear Scaling Effect in the Nitrogen Reduction Reaction.

Modulating Charge Separation and Intersystem Crossing in Donor-Switch-Acceptor Systems: A Computational Study.

Enabling Efficient Charge Separation for Optoelectronic Conversion via an Energy-Dependent Z‑Scheme n‑Semiconductor–Metal–p-Semiconductor Schottky Heterojunction

Impact of Active Site Density on Oxygen Reduction Reactions Using Monodispersed Fe–N–C Single-Atom Catalysts

Tracking Structural Self‐Reconstruction and Identifying True Active Sites toward Cobalt Oxychloride Precatalyst of Oxygen Evolution Reaction

Graphene–boron nitride hybrid-supported single Mo atom electrocatalysts for efficient nitrogen reduction reaction

Isolating hydrogen from oxygen in photocatalytic water splitting with a carbon-quantum-dot/carbon-nitride hybrid

A novel energy-dependent p-semiconductor–metal–n-semiconductor heterojunction for selectively steering charge flow in a Z -scheme photocatalyst

Energy Materials Design for Steering Charge Kinetics

A computational study on the tunability of woven covalent organic frameworks for photocatalysis

0D–2D Quantum Dot: Metal Dichalcogenide Nanocomposite Photocatalyst Achieves Efficient Hydrogen Generation

Structure-dependent luminescence of tetra-(4-pyridylphenyl)ethylene: a first-principles study

A First-Principle Study of Synergized O2 Activation and CO Oxidation by Ag Nanoparticles on TiO2(101) Support

会议论文

Towards Design of Room-temperature Phosphorescent Organic Molecules By Enhancing Intersystem Crossing via Functional Groups

预印本

Operando condition modeling CO2 electrocatalytic reduction on Ni-N-C single atom catalysts

Heterogeneous Droplet Catalyst for Selective Oxidation of Methane

Atomic origin for hydrogenation promoted bulk oxygen vacancies removal in vanadium dioxide

研究方向