李微雪｜中国科学技术大学｜学者主页

百晓学者学者目录

精选作品

期刊论文

2026

SrO/La0.5Sr0.5FeO3-δ/空气三相边界氧还原反应机制的第一性原理计算研究

郑杰，胡素磊，李微雪

《稀土》

2026

Electrode Potential-Programmed Active-Site Ensembles Govern Electrocatalysis

Xuechun Jiang, Jia-Lan Chen, Wei‐Xue Li, Jin‐Xun Liu

ACS Catalysis

DOI

2026

Outside Back Cover: Pairing a Zn 1 O 1 Monomer With Oxide Supports via Dual Interfacial Metal–Oxygen Bonding for Stable Conversion of Syngas to Light Olefins (Angew. Chem. Int. Ed. 40/2026)

Hengwei Wang, Jie Luo, Shang Li, Lulu Xu, Yuxing Xu, Huiting Wang, Xinyu Liu, Zhihu Sun, Shiqiang Wei, Wei‐Xue Li, Junling Lu

Angewandte Chemie International Edition

DOI

2026

Outside Back Cover: Pairing a Zn 1 O 1 Monomer With Oxide Supports via Dual Interfacial Metal–Oxygen Bonding for Stable Conversion of Syngas to Light Olefins (Angew. Chem. 40/2026)

Hengwei Wang, Jie Luo, Shang Li, Lulu Xu, Yuxing Xu, Huiting Wang, Xinyu Liu, Zhihu Sun, Shiqiang Wei, Wei‐Xue Li, Junling Lu

Angewandte Chemie

DOI

2026

Pairing a Zn 1 O 1 Monomer With Oxide Supports via Dual Interfacial Metal–Oxygen Bonding for Stable Conversion of Syngas to Light Olefins

Hengwei Wang, Jie Luo, Shang Li, Lulu Xu, Yuxing Xu, Huiting Wang, Xinyu Liu, Zhihu Sun, Shiqiang Wei, Wei‐Xue Li, Junling Lu

Angewandte Chemie

DOI

2026

Self-Organization of Alloy Catalysts into Selectively Active Ensembles

Hong-Yue Wang, Hao Wang, Wei‐Xue Li, Jin‐Xun Liu

JACS Au

DOI

2026

Gas–Solid van der Waals Interaction Driving the Dynamic Evolution of Surface Nanostructures

C B Liu, Heng Liang, Jie Luo, Xi Cheng, Rentao Mu, Hao Li, Yi Cui, Yi Cui, Qi Wang, Xiang‐Kui Gu, Wei‐Xue Li, Qiang Fu

Journal of the American Chemical Society

DOI

2026

From Single Motif to Active Ensembles: Phase‐Controlled Co 8 Cluster Catalysis on MoS 2 for Nitrogen Electroreduction

Jian‐Wen Zhao, Wan‐Yao Wei, Wei‐Xue Li, J J Liu

Advanced Materials

DOI

2026

Strong Metal–Metal Interaction-Induced Encapsulation of Cobalt by Lanthanum Nitride for Efficient Ammonia Synthesis

Jie Luo, Junyi Yang, Chuwei Zhu, Yi Huang, Jin-Xun Liu, Wei‐Xue Li

Journal of the American Chemical Society

DOI

2026

Electron-Rich Subnanometer Cu Clusters Facilitate CO–CO Coupling in CO 2 Electroreduction

Jinze Zhu, Jia-Lan Chen, Xin-Ze Qi, Jianwen Zhao, Xuechun Jiang, Wei‐Xue Li, Jin-Xun Liu

Journal of the American Chemical Society

DOI

2026

Nature of Reverse Water–Gas Shift Reactions at Metal–Oxide Interfaces Uncovered via Interpretable Machine Learning

Li Feng, Jianwen Zhao, Wei Wu, Hongyue Wang, Yu-Qing Jiang, Jin-Xun Liu, Wei‐Xue Li

Journal of the American Chemical Society

DOI

2025

载体、金属及环境条件协同作用下金属络合物稳定性的描述符研究（英文）

柴旭婷，李梦儒，冯丽，刘进勋，李微雪

Journal of University of Science and Technology of China

2025

可解释机器学习辅助建立催化科学理论

胡建钰，杨峻毅，胡素磊，刘进勋，李微雪

《中国科学:化学》

2025

Unlocking the Potential of Metal Complexes in Supported Catalysts: Enhancing Activity and Stability for the Water–Gas Shift Reaction

Xuting Chai, Mengru Li, Feng Li, Jin-Xun Liu, Wei‐Xue Li

ACS Catalysis

DOI

2025

Operando Cluster Catalysis via Coupled Surface–Subsurface Dynamics

Hong-Yue Wang, Jia-Lan Chen, Xin-Ze Qi, Xuechun Jiang, Junyi Yang, Jin Li, Chuan-Liang Ruan, Wei‐Xue Li, Jin‐Xun Liu

Journal of the American Chemical Society

DOI

2025

Grand-Canonical Equivariant Neural Potentials for Electrochemical Interfaces

Jia-Lan Chen, Xin‐Rui Qi, Jinze Zhu, Jin Li, Xuechun Jiang, Wei‐Xue Li, Jin‐Xun Liu

Journal of Chemical Theory and Computation

DOI

2025

Ion Irradiation-Induced Coordinatively Unsaturated Zn Sites for Enhanced CO Hydrogenation

Wei-Peng Shao, Yunjian Ling, Hongru Peng, Jie Luo, Yunjun Cao, Yihua Ran, Jun Cai, Jiayu Lv, Bowen Zhu, Yun Liu, Yuxiang Chen, Na Li, Feng Jiao, Huiqi Chen, Yifeng Zhu, Xin Ou, Yuemin Wang, Christof Wöll, Qiang Fu, Xiulian Pan, P. Hu, Wei‐Xue Li, Zhi Liu, Xinhe Bao, Fan Yang

Journal of the American Chemical Society

DOI

2024

Constructing Metal(II)‐Sulfate Site Catalysts toward Low Overpotential Carbon Dioxide Electroreduction to Fuel Chemicals

Chen‐Yue Yuan, Feng Li, Xuetao Qin, Jin‐Xun Liu, Xin Li, Xiao‐Chen Sun, Xiaoxia Chang, Bing‐Jun Xu, Wei‐Xue Li, Ding Ma, Hao Dong, Ya‐Wen Zhang

Angewandte Chemie

DOI

2023

CO/OH诱导的TiO2（110）上贵金属纳米粒子分解的第一性原理热力学研究（英文）

曹士彦，胡素磊，李微雪

Chinese Journal of Chemical Physics

2023

Molecule Saturation Boosts Acetylene Semihydrogenation Activity and Selectivity on a Core‐Shell Ruthenium@Palladium Catalyst

Chuwei Zhu, Wenlong Xu, Fang Liu, Jie Luo, Junling Lu, Wei‐Xue Li

Angewandte Chemie

DOI

2023

Structural Transformations in Ni (Oxy)Hydroxide Host Structures Under Operating Conditions for Oxygen Evolution Electrocatalysts

Fabio Dionigi, Zhenhua Zeng, Jing Zhu, Thomas Merzdorf, Malte Klingenhof, Paul Wolfgang Buchheister, Wei‐Xue Li, Jeffrey Greeley, Peter Strasser

ECS Meeting Abstracts

DOI

2023

Fundamental Insights into Reaction Centers and Catalytic Mechanisms of Ni- and Co-Based Layered Oxyhydroxides for the Oxygen Evolution Reaction

Zhenhua Zeng, Fabio Dionigi, Jing Zhu, Junwu Liang, Wei‐Xue Li, Peter Strasser, Jeffrey Greeley

ECS Meeting Abstracts

DOI

2022

交换关联泛函近似方法对Ru催化剂上甲烷和乙烷形成的影响（英文）

陈晨，简敏珍，刘进勋，李微雪

Chinese Journal of Chemical Physics

2022

H2 Activation on Pristine and Substitutional ZnO(1010) and Cr2O3(001) Surfaces by Density Functional Theory Calculations

Jie Luo, Jin‐Xun Liu, Wei‐Xue Li

The Journal of Physical Chemistry C

DOI

2022

In Situ Spectroscopic Characterization and Theoretical Calculations Identify Partially Reduced ZnO1−x/Cu Interfaces for Methanol Synthesis from CO2

Xinyu Liu, Jie Luo, Hengwei Wang, Li Huang, Shasha Wang, Shang Li, Zhihu Sun, Fanfei Sun, Zheng Rong Jiang, Shiqiang Wei, Wei‐Xue Li, Junling Lu

Angewandte Chemie

DOI

2022

Intrinsic Catalytic Activity and Active Phase for Oxygen Evolution in Layered Double Hydroxide Electrocatalysts

Fabio Dionigi, Zhenhua Zeng, Jing Zhu, Thomas Merzdorf, Malte Klingenhof, Wei‐Xue Li, Jeffrey Greeley, Peter Strasser

ECS Meeting Abstracts

DOI

2021

基于第一性原理的二氧化铈完整和缺陷表面上氢气活化研究（英文）

陈姊慧，赵川林，刘进勋，李微雪

Journal of University of Science and Technology of China

2021

Mn、Na双助剂协同调控铁基催化剂高效转化CO2制备烯烃

李微雪

《物理化学学报》

2021

合成氨钌催化剂的晶体和形貌敏感性（英文）

林浩，刘进勋，樊红军，李微雪

Chinese Journal of Chemical Physics

2021

Intrinsic Electrocatalytic Activity for Oxygen Evolution of Crystalline 3d‐Transition Metal Layered Double Hydroxides

Fabio Dionigi, Jing Zhu, Zhenhua Zeng, Thomas Merzdorf, Hannes Sarodnik, Manuel Gliech, Lujin Pan, Wei‐Xue Li, Jeffrey Greeley, Peter Strasser

Angewandte Chemie

DOI

2021

Structure Sensitivity of Au‐TiO2 Strong Metal–Support Interactions

Yunshang Zhang, Jin‐Xun Liu, Kun Qian, Aiping Jia, Wei‐Xue Li, Lei Shi, Jun Hu, Junfa Zhu, Weixin Huang

Angewandte Chemie

DOI

2021

Synergizing metal–support interactions and spatial confinement boosts dynamics of atomic nickel for hydrogenations

Jian Gu, Minzhen Jian, Li Huang, Zhihu Sun, Aowen Li, Yang Pan, Jiuzhong Yang, Wu Wen, Wu Zhou, Yue Lin, Huijuan Wang, Xinyu Liu, Leilei Wang, Xianxian Shi, Xiaohui Huang, Lina Cao, Si Chen, Xusheng Zheng, Haibin Pan, Junfa Zhu, Shiqiang Wei, Wei‐Xue Li, Junling Lu

Nature Nanotechnology

DOI

2021

Crystallographic and morphological sensitivity of N2 activation over ruthenium

Hao Lin, Jin‐Xun Liu, Hongjun Fan, Wei‐Xue Li

Chinese Journal of Chemical Physics

DOI

2021

Hydroxyl improving the activity, selectivity and stability of supported Ni single atoms for selective semi-hydrogenation

Minzhen Jian, Jin‐Xun Liu, Wei‐Xue Li

Chemical Science

DOI

2020

基于机器学习的合金催化剂表面吸附能预测（英文）

王泰然，李健聪，舒武，胡素磊，欧阳润海，李微雪

Chinese Journal of Chemical Physics

2020

基于人工智能的描述符预测合金催化材料形成能

李健聪，王泰然，舒武，胡素磊，欧阳润海，李微雪

Journal of University of Science and Technology of China

2020

Site Sensitivity of Interfacial Charge Transfer and Photocatalytic Efficiency in Photocatalysis: Methanol Oxidation on Anatase TiO2 Nanocrystals

Cong Li Fu, Fei Li, Jiachen Zhang, Wei‐Xue Li, Kun Ming Qian, Yong Liu, Junwang Tang, Fengtao Fan, Qun Zhang, Xue‐Qing Gong, Weixin Huang

Angewandte Chemie

DOI

2020

Frontispiz: Surface Iron Species in Palladium–Iron Intermetallic Nanocrystals that Promote and Stabilize CO2 Methanation

Laihao Luo, Menglin Wang, Yi Cui, Ziyuan Chen, Jiaxin Wu, Yulu Cao, Jie Luo, Yizhou Dai, Wei‐Xue Li, Jun Bao, Jie Zeng

Angewandte Chemie

DOI

2020

Frontispiece: Surface Iron Species in Palladium–Iron Intermetallic Nanocrystals that Promote and Stabilize CO2 Methanation

Laihao Luo, Menglin Wang, Yi Cui, Ziyuan Chen, Jiaxin Wu, Yulu Cao, Jie Luo, Yizhou Dai, Wei‐Xue Li, Jun Bao, Jie Zeng

Angewandte Chemie International Edition

DOI

2020

Compensation between Surface Energy and hcp/fcc Phase Energy of Late Transition Metals from First-Principles Calculations

Hao Lin, Jin‐Xun Liu, Hongjun Fan, Wei‐Xue Li

The Journal of Physical Chemistry C

DOI

2020

Surface Iron Species in Palladium–Iron Intermetallic Nanocrystals that Promote and Stabilize CO 2 Methanation

Laihao Luo, Menglin Wang, Yi Cui, Ziyuan Chen, Jiaxin Wu, Yulu Cao, Jie Luo, Yizhou Dai, Wei‐Xue Li, Jun Bao, Jie Zeng

Angewandte Chemie

DOI

2020

CO activation and methanation mechanism on hexagonal close-packed Co catalysts: effect of functionals, carbon deposition and surface structure

Hai‐Yan Su, Changlin Yu, Jin‐Xun Liu, Yonghui Zhao, Xiufang Ma, Jie Luo, Chenghua Sun, Wei‐Xue Li, Keju Sun

Catalysis Science & Technology

DOI

2020

Ligand Stabilized Ni1 Catalyst for Efficient CO Oxidation

Minzhen Jian, Chuanlin Zhao, Wei‐Xue Li

ChemPhysChem

DOI

2020

In-situ structure and catalytic mechanism of NiFe and CoFe layered double hydroxides during oxygen evolution

Fabio Dionigi, Zhenhua Zeng, Ilya V. Sinev, Thomas Merzdorf, Siddharth Deshpande, Miguel Bernal, Sebastian Kunze, Ioannis Zegkinoglou, Hannes Sarodnik, Dingxin Fan, Arno Bergmann, Jakub Drnec, Jorge V Ferreira de Araujo, Manuel Gliech, Detre Teschner, Jing Zhu, Wei‐Xue Li, Jeffrey Greeley, Beatriz Roldán Cuenya, Peter Strasser

Nature Communications

DOI

2020

Tuning the size of photo-deposited metal nanoparticles via manipulating surface defect structures of TiO 2 nanocrystals

Xian Jie Zhou, Kun Ming Qian, Yunshang Zhang, Wei‐Xue Li, Zeyue Wei, Huijuan Wang, Run Ye, Jiandang Liu, Bangjiao Ye, Weixin Huang

Chemical Communications

DOI

2019

采用(meta)-GGA泛函对Ag(111)、Rh(111)和Ir(111)上乙烯吸附的理论研究（英文）

陈培培，张冰燕，顾向奎，李微雪

Chinese Journal of Chemical Physics

2018

Cu(221)和CuZn(221)表面甲醇合成的基于第一性原理微观动力学的理论研究（英文）

王莎莎，简敏珍，苏海燕，李微雪

Chinese Journal of Chemical Physics

2018

Surface and interface design for heterogeneous catalysis

Weixin Huang, Wei‐Xue Li

Physical Chemistry Chemical Physics

DOI

2018

Influence of Particle Size Distribution on Lifetime and Thermal Stability of Ostwald Ripening of Supported Particles

Sulei Hu, Wei‐Xue Li

ChemCatChem

DOI

2018

Theoretical Investigation of Metal‐Support Interactions on Ripening Kinetics of Supported Particles

Sulei Hu, Wei‐Xue Li

ChemNanoMat

DOI

2017

NiO表面磁性对分子吸附的影响的第一性原理研究（英文）

黄传奇，李微雪

Chinese Journal of Catalysis

2017

First-principles study of structure sensitivity of chain growth and selectivity in Fischer–Tropsch synthesis using HCP cobalt catalysts

Hai‐Yan Su, Yonghui Zhao, Jin‐Xun Liu, Keju Sun, Wei‐Xue Li

Catalysis Science & Technology

DOI

2017

Reaction Sensitivity of Ceria Morphology Effect on Ni/CeO2 Catalysis in Propane Oxidation Reactions

Xuanyu Zhang, Rui You, Wei‐Xue Li, Tian Cao, Weixin Huang

ACS Applied Materials & Interfaces

DOI

2016

团簇及表面反应动力学研究

周鸣飞，李隽，傅强，李微雪，何圣贵

《科技资讯》

2016

Establishing and Understanding Adsorption–Energy Scaling Relations with Negative Slopes

Hai‐Yan Su, Keju Sun, Weiqi Wang, Zhenhua Zeng, Federico Calle‐Vallejo, Wei‐Xue Li

The Journal of Physical Chemistry Letters

DOI

2015

阴离子掺杂TiO2的芯位移和热力学性质的第一性原理研究（英文）

丁戊辰，李微雪

Chinese Journal of Catalysis

2014

过渡金属替代的CeO2（111）表面上NO+CO反应机理的理论研究（英文）

丁戊辰，李微雪

Chinese Journal of Catalysis

2013

氧气气氛下Pt3Ni（111）表面结构变化的从头算原子热力学研究

孙大鹏，赵永慧，苏海燕，李微雪

Chinese Journal of Catalysis

2013

CO诱导的FeO(111)/Ru(0001)负载Au原子吸附位和电荷的改变(英文)

欧阳润海，李微雪

Chinese Journal of Catalysis

2013

FeO/Pt（111）与FeO2/Pt（111）的几何、电子结构及表面氧活性的第一性原理研究（英文）

孙大鹏，李微雪

Chinese Journal of Catalysis

2013

Cu-ZnO催化剂上水活化的第一性原理研究(英文)

姚锟，王莎莎，顾向奎，苏海燕，李微雪

Chinese Journal of Catalysis

2012

Rh(111)及Rh@Cu(111)表面乙烯氢甲酰化反应选择性的理论研究

马秀芳，赵永慧，苏海燕，李微雪

Chinese Journal of Catalysis

2012

Pd掺杂对ZnO(1120)面上水解离的影响

顾向奎，丁戊辰，黄传奇，李微雪

Chinese Journal of Catalysis

2009

Fe-AlPO4-5 分子筛的共振拉曼光谱

孙科举，李微雪，冯兆池，李灿

《物理化学学报》

2008

Rh(111)表面上CO和O共吸附的密度泛函理论计算研究

杨明媚，包信和，李微雪

Chinese Journal of Catalysis

2008

Pt（111）和Pt3Ni（111）表面上CO催化氧化反应的密度泛函理论研究

苏海燕，李微雪，包信和

Chinese Journal of Catalysis

2007

2007年诺贝尔化学奖得主埃特尔与表面化学研究

黄伟新，傅强，李微雪

Chinese Journal of Catalysis

2007

镍掺杂的镁(0001)面上氢气解离的密度泛函理论研究

江涛，褚海亮，齐艳妮，李微雪，孙立贤

Chinese Journal of Catalysis

2007

现代表面化学的发展——2007年诺贝尔化学奖简介

马秀芳，李微雪，邓辉球

《自然杂志》

2007

固体表面化学过程——2007年度诺贝尔化学奖成果简介

马秀芳，邓辉球，李微雪

《科技导报》

会议论文

2021

稀土氧化物载体的设计原理和高通量筛选

胡素磊，李微雪

《中国稀土学会2021学术年会论文摘要集》

DOI

2019

纳米催化材料活性和稳定性的理论研究

李微雪

《中国化学会第十届全国无机化学学术会议》

DOI

2019

纳米催化材料活性和稳定性的理论研究

李微雪

《2019第四届中国能源材料化学研讨会摘要集》

DOI

2019

金属与载体相互作用调制纳米催化材料生长动力学研究

胡素磊，李微雪

《中国化学会第十九届全国催化学术会议摘要集》

DOI

2016

First-Principles Theory of Crystal Phase Effect on Molecule Activation involved for Fischer-Tropsch Synthesis

李微雪

《中国化学会第30届学术年会-第十五分会：表界面结构调控与催化》

2016

高通量中间体筛选及费托合成碳链增长机理结构敏感性的理论研究

苏海燕，张东辉，李微雪

《中国化学会第30届学术年会摘要集-第十五分会：表界面结构调控与催化》

2014

反铁磁氧化物NiO的表面化学性质研究

黄传奇，蒋鸿，李微雪

《中国化学会第十二届全国量子化学会议论文摘要集》

2014

钴基催化剂晶相调控一氧化碳碳氧键活化

刘进勋，苏海燕，张冰燕，李微雪

《中国化学会第十二届全国量子化学会议论文摘要集》

2014

纳米催化材料的活性和稳定性理论

李微雪

《中国化学会第十二届全国量子化学会议》

2014

反应气氛诱导负载型金纳米催化剂Ostwald熟化的理论研究

胡素磊，欧阳润海，李微雪

《中国化学会第十二届全国量子化学会议》

2014

金属铜催化甲醇蒸汽重整反应的理论研究

王莎莎，李微雪

《中国化学会第十二届全国量子化学会议》

2014

纳米催化材料的活性和稳定性理论研究

李微雪

《中国化学会第29届学术年会摘要集——第36分会：纳米体系理论与模拟》

2014

晶相调控表面结构及其催化作用原理

刘进勋，苏海燕，李微雪

《中国化学会第29届学术年会摘要集——第01分会：表面物理化学》

2014

借助扫描隧道显微镜研究甲醇和水在TiO 2 （110）表面的光化学

马志博，卫东，金闲驰，黄传奇，徐晨彪，杨文绍，耿振华，郭庆，樊红军，李微雪，杨学明

《中国化学会第29届学术年会摘要集——第01分会：表面物理化学》

2013

Catalytic Activity and Stability of Metal Nanoparticles from First-Principles

Weixue Li

International Conference on Theoretical and High Performance Computational Chemistry 2013

2012

金属/氧化物界面催化反应活性中心设计的理论研究(英文)

李微雪

《中国化学会第28届学术年会第13分会场摘要集》

2009

钛硅分子筛活性中心的共振拉曼光谱及活性表征研究

孙科举，范峰滔，王长号，夏海岸，冯兆池，李微雪，李灿

《第十五届全国光散射学术会议》

2008

一氧化碳、氢在Rh表面(共)吸附的结构敏感性研究

马秀芳，邓辉球，J.N.Andersen，李微雪

《第十四届全国催化学术会议》

2008

富氢气氛下一氧化碳选择性氧化的理论研究

李微雪

《第十四届全国催化学术会议》

2006

CO在预吸附氧的Cu、Ag表面的吸附的理论研究

苏海燕，李微雪，包信和

《第十三届全国催化学术会议》

2006

乙醇在Rh(111)表面上吸附的理论研究

杨明媚，李微雪，包信和

《第十三届全国催化学术会议论文集》

2006

铂台阶面的初始氧化及其对催化活性影响的理论研究

李微雪

《第十三届全国催化学术会议论文集》

2005

Structure and reactivity of transition metal surfaces under high oxygen pressure

李微雪

《中国化学会第九届全国量子化学学术会议暨庆祝徐光宪教授从教六十年论文摘要集》

预印本

2025

Atomically precise layer-by-layer titration of perovskite oxides reveals the termination-specific reactivity in electrocatalysis

Hongyang Su, Jie Zheng, Wenxiang Mu, Zixuan Guan, Pei Ming Wang, Ziyun Zhang, Fanqi Meng, Xiaoying Yan, Peng Liu, Guiping Ji, Tianxiang Nan, Huigang Zhang, Yidan Cao, Zhi Liu, Yuanhua Lin, Wei‐Xue Li, William C. Chueh, Sulei Hu, Di Chen

ChemRxiv

DOI

2024

Nature of Metal-Support Interaction Discovered by Interpretable Machine Learning

Tairan Wang, Runhai Ouyang, Jianyu Hu, Yutao Wang, Shu Wu, Xuting Chai, Sulei Hu, Wei‐Xue Li

ChemRxiv

DOI

数据集

2021

Sabatier principle of metal–support interaction for design of ultrastable metal nanocatalysts

Sulei Hu, Wei‐Xue Li

Zenodo (CERN European Organization for Nuclear Research)

DOI

研究方向

理论与计算催化化学

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