Publication Combinations

Publication combinations

Collection of Publication

Here is the research we published, divided by public year.

2026 Collection

Sep 16, 2026

Revisiting nuclear quantum effects on the mechanism of electrochemical reduction of CO at Cu(111) surface

The Journal of Chemical Physics

Xiaolong Yang, and Shenzhen Xu*
See Origin

Jul 30, 2026

Interstellar Dust-catalyzed Hydrogen Formation Enabled by Nuclear Quantum Effects

The Astrophysical Journal

Xiaolong Yang, Lile Wang*, Di Li, and Shenzhen Xu*
See Origin

May 20, 2026

Electrochemistry-Enhanced Dynamic Path Sampling for Reaction Rate Calculations Considering Nuclear Quantum Effects

Journal of Chemical Theory and Computation

Li Fu, Jiayue Han, Yifan Li, Menglin Sun, Xiaolong Yang, Bin Jin, Wenjie Dou, and Shenzhen Xu*
See Origin

Apr 16, 2026

Automatic Refinement of Force Fields Based on Phase Diagrams

Journal of Chemical Theory and Computation

Bin Jin, Bin Han, Wei Feng, Kuang Yu*, and Shenzhen Xu*
See Origin

Feb 13, 2026

Electrochemical Potential Fluctuation Matters in Rate Constant Calculations for Proton-Coupled Electron Transfer

Journal of Chemical Theory and Computation

Menglin Sun, Li Fu, and Shenzhen Xu*
See Origin

Jan 2, 2026

Atomic Resolution of Solid–Electrolyte Interphase Formation via Off-Lattice On-the-Fly Kinetic Monte Carlo

Journal of the American Chemical Society

Guobing Zhou, Taiping Hu, Bin Jin, Fangjia Fu, Haoyu Wang, Hao Zhang, Shenzhen Xu*
See Origin

2025 Collection

Jun 3, 2025

Observation of Dendrite Formation at Li Metal-electrolyte Interface: A Machine-learning Enhanced Constant Potential Framework

Nature Communications

Taiping Hu, Haichao Huang, Guobing Zhou, Xinyan Wang, Jiaxin Zhu, ZhengCheng, Fangjia Fu, Xiaoxu Wang, Fuzhi Dai, Kuang Yu*, Shenzhen Xu*
See Origin

Apr 16, 2025

Probing Nuclear Quantum Effects in Electrocatalysis via a Machine-Learning Enhanced Grand Canonical Constant Potential Approach

Nature Communications

Menglin Sun, Bin Jin, Xiaolong Yang, and Shenzhen Xu*
See Origin

Apr 2, 2025

Observing Li Nucleation at the Li Metal–Solid Electrolyte Interface in All-Solid-State Batteries

ACS Nano

Yun An, Taiping Hu, Quanquan Pang*, and Shenzhen Xu*
See Origin

2024 Collection

Jun 25, 2024

What Drives the Heterogeneous Interdiffusion in the Li-Si Interfacial Region of Si Anodes: the Li Flux or the Si Flux?

npj computational materials

Fangjia Fu, Xiaoxu Wang, Taiping Hu, Guobing Zhou, Fu-Zhi Dai* and Shenzhen Xu*
See Origin

Jun 10, 2024

Investigation of Pyridine as a Cocatalyst for the CO2 Reduction Reaction on the Cu2O Cathode Surface

ACS Catalysis

Linhan Xu and Shenzhen Xu*
See Origin

Apr 21, 2024

Impact of Amorphous LiF Coating Layers on Cathode-Electrolyte Interfaces in Solid-State Batteries

Advanced Functional Materials

Taiping Hu, Linhan Xu, Fuzhi Dai, Guobing Zhou, Fangjia Fu, Xiaoxu Wang, Linsen Li, Xinping Ai, Shenzhen Xu*
See Origin

2023 Collection

Nov 16, 2023

Unraveling the Complete Mechanism of the NH3-Selective Catalytic Reduction of NO over CeO2

ACS Catalysis

Weibin Chen and Shenzhen Xu*
See Origin

Oct 4, 2023

Constrained Hybrid Monte Carlo Sampling Made Simple for Chemical Reaction Simulations

Journal of Chemical Theory and Computation

Bin Jin, Taiping Hu, Kuang Yu, and Shenzhen Xu*
See Origin

Jul 31, 2023

First-Principles Investigation of the Unique Role of Anode Surfaces in Organic Electrochemical Reactions

The Journal of Physical Chemistry C

Jianning Zhang, Xin Wen, Weibin Chen, Lei Zhang, Fanyang Mo*, and Shenzhen Xu*
See Origin

Jul 3, 2023

Theoretical Study on Improving the CO2 Reduction Performance of the Cu2ZnGeS4 Photoelectrode via Doping and Surface Engineering

The Journal of Physical Chemistry C

Menglin Sun, and Shenzhen Xu*
See Origin

May 24, 2023

Unraveling the Atomic‐scale Mechanism of Phase Transformations and Structural Evolutions during (de)Lithiation in Si Anodes

Advanced Functional Materials

Fangjia Fu, Xiaoxu Wang, Linfeng Zhang, Yifang Yang, Jianhui Chen, Bo Xu, Chuying Ouyang*, Shenzhen Xu*, Fu-Zhi Dai*, and Weinan E
See Origin

Apr 10, 2023

Unraveling the Dynamic Correlations between Transition Metal Migration and the Oxygen Dimer Formation in the Highly Delithiated LixCoO2 Cathode

The Journal of Physical Chemistry Letters

Taiping Hu, Fu-zhi Dai, Guobing Zhou, Xiaoxu Wang, and Shenzhen Xu*
See Origin

Mar 15, 2023

Investigation of Intrinsic Catalytic Mechanism for NO Oxidation to NO2 in CeO2 Used for NO Removal

Chemical Engineering Journal

Weibin Chen, Xidong Wang*, Shenzhen Xu*
See Origin

Jan 19, 2023

Molecular Dynamics Simulations of the Li-ion Diffusion in the Amorphous Solid Electrolyte Interphase

Chinese Chemical Letters

Jianxin Tian, Taiping Hu, Shenzhen Xu*, and Rui Wen*
See Origin

Dec 28, 2022

Impact of the Local Environment on Li Ion Transport in Inorganic Components of Solid Electrolyte Interphases

Journal of the American Chemical Society

Taiping Hu, Jianxin Tian, Fuzhi Dai, Xiaoxu Wang, Rui Wen*, and Shenzhen Xu*
See Origin

2022 Collection

Nov 29, 2022

Kinetic and Thermodynamic Insights into Advanced Energy Storage Mechanisms of Battery-Type Bimetallic Metal–Organic Frameworks

Chemistry of Materials

Yanqun Tang, Zitao Zhang, Yongkang Jin, Song Gao*, Dubin Huang, Shenzhen Xu*, and Ruqiang Zou*
See Origin

Nov 5, 2022

Unveiling the nanoalloying modulation on hydrogen evolution activity of ruthenium-based electrocatalysts encapsulated by B/N co-doped graphitic nanotubes

Applied Catalysis B: Environmental

Tianjie Qiu, Jinqian Cheng, Zibin Liang, Hassina Tabassum, Jinming Shi, Yanqun Tang, Wenhan Guo, Lirong Zheng, Song Gao*, Shenzhen Xu*, Ruqiang Zou*
See Origin

Sep 4, 2022

CoSe2 Subnanometer Belts with Se Vacancies and Ni Substitutions for the Efficient Electrosynthesis of High-Value-Added Nitriles Coupled with Hydrogen Generation

ACS Catalysis

Lingyou Zeng, Weibin Chen, Qinghua Zhang, Shenzhen Xu*, Weiyu Zhang, Fan Lv, Qizheng Huang, Shuguang Wang, Kun Yin, Menggang Li, Yong Yang, Lin Gu, and Shaojun Guo*
See Origin

Jun 10, 2022

A caveat of the charge-extrapolation scheme for modeling electrochemical reactions on semiconductor surfaces: an issue induced by a discontinuous Fermi level change

Physical Chemistry Chemical Physics

Yu Liu, Xinlong Ding, Mohan Chen, and Shenzhen Xu*
See Origin

2021 Collection

Sep 22, 2021

Surface-Functionalized Boron Arsenide as a Photocathode for CO2 Reduction

The Journal of Physical Chemistry C

Shenzhen Xu*, and Bai Song
See Origin

Jan 12, 2021

CO2 Photoelectrochemical Reduction Catalyzed by a GaP(001) Photoelectrode

ACS Catalysis

Shenzhen Xu and Emily A. Carter*
See Origin

2020 Collection

Feb 5, 2020

Oxidation State of GaP Photoelectrode Surfaces under Electrochemical Conditions for Photocatalytic CO2 Reduction

The Journal of Physical Chemistry B

Shenzhen Xu, and Emily A. Carter*
See Origin