百晓学者学者目录

海晓

助理教授、博士生导师、教授、研究员，北京大学

精选作品

期刊论文

2026

Click-locking strategy enables automated synthesis of single-atom catalysts with industrial compatibility

Weibin Chen, Long Feng, Bingbing Ma, Lina Zhang, Zhou Du, Fanqi Meng, Shengyao Wang, Shibo Xi, Xiao Hai, Ruiqin Zhong, Jin Zhang, Jiong Lu, Ju Li, Ruqiang Zou

Nature Synthesis

DOI

2026

Nitrogen-anchored dense Ru clusters synergized with atomic Zn sites for size stabilization and enhanced hydrogen evolution kinetics

Yinji Wan, Renyi Li, Yifei Wang, Hsingkai Chu, Jianwen Su, Song Gao, Wenhan Guo, Xiao Hai, Ruiqin Zhong, Ruqiang Zou

eScience

DOI

2026

Asymmetric atomic sites for C2+ production in CO2 electroreduction

Jiaye Li, Jize Li, Linying Wang, Alex V. Trukhanov, Alexander V. Zuraev, Xiao Hai

Science China Chemistry

DOI

2026

Reprogramming Interfacial Hydrogen-Bond Networks via Asymmetric Single-Atom Catalysts

Ji-Ze Li, Li-Meng Sun, Ren-Yi Li, Zhuo-Yang Gong, Jia-Ye Li, Wen-Chao Hu, Hsing-Kai Chu, Xue Peng, Yin-Ning Zhu, X. Chang, Rui-Qin Zhong, Hai Xiao, Ru-Qiang Zou

ACS Catalysis

DOI

2026

Geminal Atom Catalysts with Minimized d-Orbital Holes Enable β-Elimination-Resistant C(sp2)-C(sp3) Cross-Coupling.

Qiang Wang, Tan Li, Pengru Huang, Qi Yu, K. Fu, Shibo Xi, Xiao-Cang Han, Jingcong Hu, Xiao-Xu Zhao, Hai-Pei Shao, Ming Lin, Yang Meng, Jin-Xing Chen, Jia-Li Li, C. Diao, Hai Xiao, Yulin Wang, Xingjie Fu, Jialu Sun, K. Novoselov, Richard Y. Liu, Jun Li, Jiong Lu

Journal of the American Chemical Society

DOI

2026

Molecular cobalt catalysts for electrocatalytic acetylene semi-hydrogenation

Feng-Liang Cao, Wenting Feng, Debin Kong, Hai Xiao, Qing-Shan Zhao, Mingbo Wu, Song Xue, Lin-Jie Zhi

Nature Communications

DOI

2026

Stoichiometry-driven Te vacancy engineering in Pt1+xTe2 for enhanced hydrogen evolution

Jiangang Yang, Chenhui Wang, Jing Wang, Xin Xu, Ya-Ping Ma, Shengming Xu, Mengdie Zhao, Fangfang Li, Lin He, Shunli Liu, Bo Wen, Ye-Heng Song, Wen-Hua Xue, Ying Zhang, Hao Tan, Jing Li, Linying Wang, Hai Xiao, Jian-Min Li, Sheng Wang, Weifeng Zhang, Xudong Xiao

Journal of Materials Chemistry A

DOI

2025

Defying the oxidative-addition prerequisite in cross-coupling through artful single-atom catalysts

Ji-Wei Shi, Gang Wang, Duanshuai Tian, Hai Xiao, Rongwei Meng, Yi-Fan Xu, Yu Teng, Lu Ma, Shibo Xi, Youqing Yang, Xin Zhou, Xingjie Fu, Heng-Yu Li, Qilong Cai, Peng He, Huihui Lin, Jin-Xing Chen, Jia-Li Li, Jing-Han Li, Qian He, Quan-Hong Yang, Jun Li, Dongshuang Wu, Yang-Gang Wang, Jie Wu, Jiong Lu

Nature Communications

DOI

2025

Designer topological-single-atom catalysts with site-specific selectivity

Weibin Chen, Menghui Bao, Fan-Qi Meng, Bing Ma, Long Feng, Xuan Zhang, Zanlin Qiu, Song Gao, Rui-Qin Zhong, Shibo Xi, Hai Xiao, Jiong Lu, Ruqiang Zou

Nature Communications

DOI

2025

Atomically precise Ni clusters inducing active NiN2 sites with uniform-large vacancies towards efficient CO2-to-CO conversion

Guangyuan Xu, Xingjie Peng, Chuan-Qiang Wu, Shibo Xi, Huixin Xiang, Lei Feng, Zhendong Liu, Yi Duan, Lijin Gan, Si Chen, Yuan Kong, Yanzhe Ma, Fujing Nie, Jie Zhao, Hai Xiao, Wei Wei, Meng Zhou, Tianfu Wang, Chuanhao Yao, Wu Zhou, Huan Yan

Nature Communications

DOI

2025

The Prospect of Single-Atom Catalysis Empowered by Designer Dynamics and Machine Intelligence.

Jin-Xing Chen, Jia-Li Li, Hai Xiao, Jun Li, Tao Zhang, Jiong Lu

Journal of the American Chemical Society

DOI

2025

Synergistic Chemistry Between Supported Platinum Atoms and Nanoclusters in Hydrocarbon Oxidation

Ze-Yu Jiang, Meizan Jing, Hai Xiao, Fan Dang, Yi-Bo Zhang, Mark Douthwaite, Chang-Wei Chen, Li-Rong Zheng, Zhengping Hao, Jiong Lu, Jia-Guo Yu, Ding-Sheng Wang, Chi He

Advanced Functional Materials

DOI

2025

Designer electron-reservoir single-atom electrocatalyst for efficient carbon dioxide reduction

Wan-Li Yi, Changsheng Hou, Ren-Yi Li, Yin-Ji Wan, Xuan Zhang, Bing Ma, Wenchao Hu, Shenghui Han, Mulin Qin, Li-Meng Sun, Qian Wang, Yonggang Wang, Hai Xiao, Ruqiang Zou

Chemical Engineering Journal

DOI

2025

Single-atom photocatalysis boosting oxidant-free cross-dehydrogenative couplings of (hetero)arenes with nucleophiles

Yang Shi, Hai Xiao, Lei Cheng, Haolin Du, Xiaoye Yu, H. Ang, Jia-Le Wu, Jin-Xing Chen, Gan Wang, Jiong Lu, Jie Wu

Nature Catalysis

DOI

2025

Single–Atom Supported Catalysts and Beyond

Yin-Ji Wan, Ren-Yi Li, Jianwen Su, Wan-Li Yi, Yali Li, Hsing-Kai Chu, Zheng-Hui Shen, Song Gao, Hai Xiao, Rui-Qin Zhong, Ruqiang Zou

Advances in Materials

DOI

2025

Atomic Gap-State Engineering of MoS2 for Alkaline Water and Seawater Splitting.

Tao Sun, Tong Yang, Wenjie Zang, Jing Li, Xiaoyu Sheng, En-Zhou Liu, Jia-Li Li, Hai Xiao, Huihui Lin, Cheng-Hao Chuang, Chen-Liang Su, Mao-Hong Fan, Ming Yang, Ming Lin, Shibo Xi, Ruqiang Zou, Jiong Lu

ACS Nano

DOI

2024

Fe-O4 Motif Activated Graphitic Carbon via Oxo-Bridge for Highly Selective H2O2 Electrosynthesis.

Zitao Zhang, Wei-Bin Chen, Hsing-Kai Chu, Feng Xiong, Ke-Xin Zhang, Hua-Cai Yan, Fan-Qi Meng, Song Gao, Bing Ma, Hai Xiao, Ruqiang Zou

Angewandte Chemie

DOI

2024

Self-Reconstructed Metal–Organic Framework-Based Hybrid Electrocatalysts for Efficient Oxygen Evolution

Kunting Cai, Wei-Bin Chen, Yin-Ji Wan, Hsing-Kai Chu, Hai Xiao, Ruqiang Zou

Nanomaterials

DOI

2024

Low-Temperature Hydrotreatment of C4/C5 Fractions Using a Dual-Metal-Loaded Composite Oxide Catalyst

Zhou Du, Ren-Yi Li, Zheng-Hui Shen, Hai Xiao, Ruqiang Zou

Nanomaterials

DOI

2024

Two-Dimensional Topological Platinum Telluride Superstructures with Periodic Tellurium Vacancies for Efficient and Robust Catalysis.

Xin Xu, Xuechun Wang, Shuming Yu, Chenhui Wang, Guowei Liu, Hao Li, Jiangang Yang, Jing Li, Tao Sun, Hai Xiao, Lei Li, Xue Liu, Ying Zhang, Weifeng Zhang, Quan Zhang, Ke-Dong Wang, Nan Xu, Ya-Ping Ma, F. Ming, P. Cui, Jiong Lu, Zhen-Yu Zhang, Xudong Xiao

ACS Nano

DOI

2023

Tailored Cl- Ligation on Supported Pt Catalysts for Selective Primary C-H Bond Oxidation.

Chunyan Ma, Chenggong Yang, Hong-Ying Zhuo, Cheng Chen, Ke Lu, Feng-Bang Wang, Zhi-Fu Shi, Hai Xiao, Maoyong Song, Gui-Bin Jiang

Journal of the American Chemical Society

DOI

2023

Stabilizing Copper by a Reconstruction-Resistant Atomic Cu-O-Si Interface for Electrochemical CO2 Reduction.

Xin Tan, Kaian Sun, Ze-Wen Zhuang, Botao Hu, Yu Zhang, Qing-Gang Liu, Chang He, Zhiyuan Xu, Chang-Bin Chen, Hai Xiao, C. Chen

Journal of the American Chemical Society

DOI

2023

Heterogeneous Iridium Single-Atom Molecular-like Catalysis for Epoxidation of Ethylene.

Hong-Ling Yang, Xiaoxu Wang, Qing-Gang Liu, Ai-Jian Huang, Xun Zhang, Y. Yu, Ze-Wen Zhuang, Gang-Gang Li, Yang Li, Q. Peng, Xin Chen, Hai Xiao, C. Chen

Journal of the American Chemical Society

DOI

2023

Inverted Region in Electrochemical Reduction of CO2 Induced by Potential-Dependent Pauli Repulsion.

Leyu Liu, Hai Xiao

Journal of the American Chemical Society

DOI

2023

Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides

Zeyu Wang, W. Goddard, Hai Xiao

Nature Communications

DOI

2023

Single-atom catalysis enabled by high-energy metastable structures

Zhao-Ming Xia, Yue Yin, Jun Yu Li, Hai Xiao

Chemical Science

DOI

2023

Geminal-atom catalysis for cross-coupling

Hai Xiao, Yang Zheng, Qi Yu, Na Guo, Shibo Xi, Xiao-Xu Zhao, S. Mitchell, Xiaohua Luo, Víctor Tulus, Mu Wang, Xiaoyu Sheng, Longbin Ren, Xiang-Dong Long, Jing Li, Peng He, Huihui Lin, Yige Cui, Xinnan Peng, Ji-Wei Shi, Jie Wu, Chun Zhang, Ruqiang Zou, G. Guillén-Gosálbez, J. Pérez-Ramírez, Ming Joo Koh, Ye Zhu, Jun Yu Li, Jiong Lu

Nature

DOI

2023

p-Block-metal bismuth-based electrocatalysts featuring tunable selectivity for high-performance oxygen reduction reaction

Ze-Wen Zhuang, Ai-Jian Huang, Xin Tan, Kaian Sun, C. Chen, Q. Peng, Zhong-Xian Zhuang, Tong Han, Hai Xiao, Yuan Zeng, Wei Yan, Jiu-Jun Zhang, Yadong Li

Joule

DOI

2023

Quantitative Description of Metal Center Organization and Interactions in Single‐Atom Catalysts

Kevin Rossi, A. Ruiz-Ferrando, D. Akl, Victor Gimenez Abalos, Javier Heras-Domingo, Romain Graux, Hai Xiao, Jiong Lu, D. García-Gasulla, Núria López, J. Pérez-Ramírez, S. Mitchell

Advances in Materials

DOI

2023

Grand Canonical Ensemble Modeling of Electrochemical Interfaces Made Simple.

Zhao-Ming Xia, Hai Xiao

Journal of Chemical Theory and Computation

DOI

2023

Electron induction of atomically dispersed Fe sites by adjacent Te atoms promotes CO2 activation in electroreduction

Yuan Pan, Chu-Hao Liu, Nan Zhang, Min Li, Minmin Wang, Xuan Yang, Hsiao-Chien Chen, Yanhui Zhang, Wei Hu, Wensheng Yan, Hao-Ming Chen, Shou-Jie Liu, Hai Xiao, Jun Yu Li, Chen Chen

Chem Catalysis

DOI

2023

Bimetallic single-cluster catalysts anchored on graphdiyne for alkaline hydrogen evolution reaction

Bin Chen, Ya-Fei Jiang, Hai Xiao, Jun Yu Li

Chinese Journal of Catalysis

DOI

2023

Boosting Efficient and Sustainable Alkaline Water Oxidation on a W‐CoOOH‐TT Pair‐Sites Catalyst Synthesized via Topochemical Transformation

Li-Gang Wang, Hui Su, Guoying Tan, Junjie Xin, Xiao-Ge Wang, Zhuang Zhang, Yaping Li, Yi Qiu, Xiao-Hui Li, Haisheng Li, Jing Ju, Xin-Xuan Duan, Hai Xiao, Wen-Xing Chen, Qing-Hua Liu, Xiaoming Sun, Dingsheng Wang, Junliang Sun

Advances in Materials

DOI

2023

Charge Density Modulation of Pyrene-Related Small Molecules by Nitrogen Heteroatoms Precisely Regulates Photocatalytic Generation of Hydrogen.

Hai Xiao, Li Fang, Minghui Xiong, Xi Zhou, Sheng-Yao Wang, Hongli Sun, Chenliang Su, Hao Chen

ACS Nano

DOI

2023

Enzyme-metal-single-atom hybrid catalysts for one-pot chemoenzymatic reactions

Xiao-Yang Li, Yufei Cao, Jia-Rong Xiong, Jun Yu Li, Hai Xiao, Xinyang Li, Qing-Qiang Gou, Jun Ge

Chinese Journal of Catalysis

DOI

2023

Ferromagnetic single-atom spin catalyst for boosting water splitting

Tao Sun, Zhiyuan Tang, W. Zang, Zejun Li, Jing Li, Zhihao Li, Liang Cao, Jan Sebastian Dominic Rodriguez, C. O. M. Mariano, Hao-Min Xu, Pin Lyu, Hai Xiao, Huihui Lin, Xiaoyu Sheng, Ji-Wei Shi, Yi Zheng, Ying-Rui Lu, Qian He, Jing-Sheng Chen, K. Novoselov, Cheng-Hao Chuang, Shi-Bo Xi, Xingying Luo, Jiong Lu

Nature Nanotechnology

DOI

2022

Catalytically active atomically thin cuprate with periodic Cu single sites

Huimin Yang, Shi-Bo Xi, Na Guo, Mu Wang, Ling-Mei Liu, Pin Lyu, Xiaolong Yu, Jing Li, Hao-Min Xu, Hai Xiao, Zejun Li, Xinzhe Li, Tao Sun, Xiao-Xu Zhao, Yu Han, Wei Yu, Jie Wu, Chun Zhang, Hong-Han Fei, Ming Joo Koh, Jiong Lu

National Science Review

DOI

2022

Identification and Origination of the O*-Dominated β-NiOOH Intermediates with High Intrinsic Activity for Electrocatalytic Alcohol Oxidation

Q. Xue, Zhao-Ming Xia, Wangyan Gou, Jun Bu, Jia-Yuan Li, Hai Xiao, Y. Qu

ACS Catalysis

DOI

2022

Few-Atom Pt Ensembles Enable Efficient Catalytic Cyclohexane Dehydrogenation for Hydrogen Production.

Yu-Chen Deng, Yu Guo, Zhi-Min Jia, Jin-Cheng Liu, Jin-Qiu Guo, Xiang-Bin Cai, C. Dong, Meng Wang, Chengyu Li, Jiangyong Diao, Zheng Jiang, Jing-Lin Xie, Ning Wang, Hai Xiao, Bingjun Xu, Hongbo Zhang, Hongyang Liu, Jun Li, Ding Ma

Journal of the American Chemical Society

DOI

2022

Surface Water as an Initial Proton Source for the Electrochemical CO Reduction Reaction on Copper Surfaces.

F. Shao, Zhao-Ming Xia, Futian You, Jun-Kit Wong, Qi Hang Low, Hai Xiao, Boon Siang Yeo

Angewandte Chemie

DOI

2022

Metal Affinity of Support Dictates Sintering of Gold Catalysts.

Jin-Cheng Liu, Langli Luo, Hai Xiao, Jun-Fa Zhu, Yang He, Jun Yu Li

Journal of the American Chemical Society

DOI

2022

Interfacial water engineering boosts neutral water reduction

Kaian Sun, Xue-Yan Wu, Ze-Wen Zhuang, Leyu Liu, Jin‐Shou Fang, Lingyou Zeng, Junguo Ma, Shou-Jie Liu, Jia-Zhan Li, Ruoyun Dai, Xin Tan, Ke Yu, Di Liu, W. Cheong, Ai-Jian Huang, Yun-Qi Liu, Yuan Pan, Hai Xiao, C. Chen

Nature Communications

DOI

2022

The Key Role of Competition between Orbital and Electrostatic Interactions in the Adsorption on Transition Metal Single‐Atom Catalysts Anchored by N‐doped Graphene

Nan Zhang, Jun Yu Li, Hai Xiao

ChemCatChem

DOI

2022

Distinct Crystal‐Facet‐Dependent Behaviors for Single‐Atom Palladium‐On‐Ceria Catalysts: Enhanced Stabilization and Catalytic Properties

Botao Hu, Kaian Sun, Ze-Wen Zhuang, Zheng Chen, Shou-Jie Liu, W. Cheong, Cheng Chen, Mingzhen Hu, Xing Cao, Junjie Ma, Renyong Tu, Xu-Sheng Zheng, Hai Xiao, Xiao Chen, Yi Cui, Q. Peng, Chen Chen, Yadong Li

Advances in Materials

DOI

2022

Breaking the scaling relations for efficient N2-to-NH3 conversion by a bowl active site design: Insight from LaRuSi and isostructural electrides

Ya-Fei Jiang, Jin-Cheng Liu, Cong-Qiao Xu, Jun Yu Li, Hai Xiao

Chinese Journal of Catalysis

DOI

2022

Impeded degradation of perovskite solar cells via the dual interfacial modification of siloxane

Xiao Zhang, Changsu Cao, Yang Bai, Cheng Zhu, Huachao Zai, Sai Ma, Yihua Chen, Zhen-Hua Cui, Congbo Shi, Chen-Yue Wang, Chenxiao Zhou, Guizhou Yuan, Ziyan Gao, Jiawang Hong, Jie Dou, Hao Wang, Huanping Zhou, Hai Xiao, Jun Yu Li, Qi Chen

Science China Chemistry

DOI

2022

Doping Ruthenium into Metal Matrix for Promoted pH‐Universal Hydrogen Evolution

Jiqing Jiao, Nan Zhang, Chao Zhang, Ning Sun, Yuan Pan, Chen Chen, Jun Li, Mei-Ying Tan, Ruixue Cui, Zhaolin Shi, Jiangwei Zhang, Hai Xiao, Tongbu Lu

Advancement of science

DOI

2022

Computational Prediction of Graphdiyne-Supported Three-Atom Single-Cluster Catalysts

Jin-Cheng Liu, Hai Xiao, Xiao-Kun Zhao, Nan Zhang, Yuan Liu, Deng-Hui Xing, Xiao-Hu Yu, Han-Shi Hu, Jun Yu Li

CCS Chemistry

DOI

2022

Two-dimensional Zr/Hf-hydroxamate metal-organic frameworks.

Q. Lai, Zhao-Qin Chu, Xin-Yi Xiao, De-Jun Dai, Ting Song, Tian-Yi Luo, Wen-Zhang Tang, Xuan Feng, Zhi-Yuan Zhang, Tao Li, Hai Xiao, Jingchao Su, Chong Liu

Chemical Communications

DOI

2022

Publisher Correction: Scalable two-step annealing method for preparing ultra-high-density single-atom catalyst libraries

Hai Xiao, Shi-Bo Xi, S. Mitchell, K. Harrath, Hao-Min Xu, D. Akl, De-Bin Kong, Jing Li, Zejun Li, Tao Sun, Huimin Yang, Yi Cui, Chen-Liang Su, Xiao-Xu Zhao, Jun Li, J. Pérez-Ramírez, Jiong Lu

Nature Nanotechnology

DOI

2022

Ce-hydroxamate metal-organic frameworks for photocatalytic H2 generation.

Xuan Feng, Wenying Li, Lei Yang, Ting Song, Zhao-Ming Xia, Q. Lai, Xuemei Zhou, Hai Xiao, Chong Liu

Chemical Communications

DOI

2021

Constructing FeN4/graphitic nitrogen atomic interface for high-efficiency electrochemical CO2 reduction over a broad potential window

Chu-Hao Liu, Yue Wu, Kaian Sun, Jin‐Shou Fang, Ai-Jian Huang, Yuan Pan, W. Cheong, Ze-Wen Zhuang, Zhong-Xian Zhuang, Qiu-Hua Yuan, Huo-Lin L. Xin, Chao Zhang, Jiangwei Zhang, Hai Xiao, Chen Chen, Yadong Li

Chem

DOI

2021

C-C Coupling Is Unlikely to Be the Rate-Determining Step in the Formation of C2+ Products in the Copper-Catalyzed Electrochemical Reduction of CO.

X. Chang, Jing Li, Haocheng Xiong, Haochen Zhang, Yifei Xu, Hai Xiao, Qi Lu, Bingjun Xu

Angewandte Chemie

DOI

2021

Theoretical Investigation on Hydrogenation of Dinitrogen Triggered by Singly Dispersed Bimetallic Sites

Xue-Lu Ma, Yue Yang, Le Xu, Hai Xiao, Wenfeng Yao, Jun Li

Journal of Materials Chemistry A

DOI

2021

Polyoxometalate Cluster Based Single Atom Catalyst for NH3 Synthesis via an Enzymatic Mechanism

S. Talib, Xiao-Hu Yu, Zhansheng Lu, Khalil Ahmad, Tongtong Yang, Hai Xiao, Jun Li

Journal of Materials Chemistry A

DOI

2021

Manganese vacancy-confined single-atom Ag in cryptomelane nanorods for efficient Wacker oxidation of styrene derivatives

Hong-Ling Yang, Xun Zhang, Yi Yu, Zheng Chen, Qing-Gang Liu, Yang Li, W. Cheong, Dongdong Qi, Ze-Wen Zhuang, Q. Peng, Xin Chen, Hai Xiao, Chen Chen, Ya-Dong Li

Chemical Science

DOI

2021

Ordered clustering of single atomic Te vacancies in atomically thin PtTe2 promotes hydrogen evolution catalysis

Xinzhe Li, Yi-Yun Fang, Jun Wang, Han-Yan Fang, Shi-Bo Xi, Xiao-Xu Zhao, Dan-Yun Xu, Hao-Min Xu, Wei Yu, Hai Xiao, Cheng-Ru Chen, Chuan-Hao Yao, Hua-Bing Tao, Alexander G. R. Howe, S. Pennycook, Bin Liu, Jiong Lu, Chen-Liang Su

Nature Communications

DOI

2021

In Situ Precise Tuning of Bimetallic Electronic Effect for Boosting Oxygen Reduction Catalysis.

Jun-Ming Zhang, Weichang Xu, Yuan Liu, Sung-Fu Hung, Wei Liu, Zhenhui Lam, Hua-Bing Tao, Hong-Bin Yang, Weizheng Cai, Hai Xiao, Hong-Yu Chen, Bin Liu

Nano letters (Print)

DOI

2021

RuO2 clusters derived from bulk SrRuO3: Robust catalyst for oxygen evolution reaction in acid

Mu-Wei Ji, Xin Yang, Sheng-Ding Chang, Wenxing Chen, Jin Wang, Dongsheng He, Yao Hu, Q. Deng, Y. Sun, Bo Li, Jingyu Xi, Tomoaki Yamada, Jia-Tao Zhang, Hai Xiao, Caizhen Zhu, Jia Li, Yadong Li

Nano Reseach

DOI

2021

Engineering Ultrafine NiFe-LDH into Self-Supporting Nanosheets: Separation-and-Reunion Strategy to Expose Additional Edge Sites for Oxygen Evolution.

Zhihao Zhang, Chunli Wang, Xuelu Ma, Feng Liu, Hai Xiao, Jing Zhang, Zhang Lin, Zhengping Hao

Small

DOI

2021

A rational design of an efficient counter electrode with the Co/Co1P1N3 atomic interface for promoting catalytic performance

Danni Zhou, Zhao-Ming Xia, Huishan Shang, Hai Xiao, Zhuo-Lin Jiang, Hai-Jing Li, Li-Rong Zheng, Juncai Dong, Wenxing Chen

DOI

2021

Atomically Dispersed Indium Sites for Selective CO2 Electroreduction to Formic Acid.

Peilong Lu, Xin Tan, Haitao Zhao, Q. Xiang, Kai-Li Liu, Xiao-Xu Zhao, Xin-Mao Yin, Xinzhe Li, Hai Xiao, Shi-Bo Xi, A. Wee, S. Pennycook, Xuefeng Yu, Menglei Yuan, Jianbo Wu, Guangjin Zhang, Sean C. Smith, Zong-You Yin

ACS Nano

DOI

2021

Singly Dispersed Bimetallic Sites as Stable and Efficient Single-Cluster Catalysts for Activating N2 and CO2

Ning Liu, Xue-Lu Ma, Jun Li, Hai Xiao

Journal of Physical Chemistry C

DOI

2021

Tuning the Spin Density of Cobalt Single-Atom Catalysts for Efficient Oxygen Evolution.

Zejun Li, Zeyu Wang, Shi-Bo Xi, Xiao-Xu Zhao, T. Sun, Jing Li, Wei Yu, Hao-Min Xu, T. Herng, Hai Xiao, Pin Lyu, Meng Zhao, S. Pennycook, Jun Ding, Hai Xiao, Jiong Lu

ACS Nano

DOI

2021

Insights into the Interfacial Lewis Acid-Base Pairs in CeO2 -Loaded CoS2 Electrocatalysts for Alkaline Hydrogen Evolution.

Jia-Yuan Li, Zhao-Ming Xia, Q. Xue, Ming-Kai Zhang, Sai Zhang, Hai Xiao, Yuan-Yuan Ma, Y. Qu

Small

DOI

2021

Scalable two-step annealing method for preparing ultra-high-density single-atom catalyst libraries

Hai Xiao, Shi-Bo Xi, S. Mitchell, K. Harrath, Hao-Min Xu, D. Akl, De-Bin Kong, Jing Li, Zejun Li, Tao Sun, Huimin Yang, Yi Cui, Chen-Liang Su, Xiao-Xu Zhao, Jun Li, J. Pérez-Ramírez, Jiong Lu

Nature Nanotechnology

DOI

2020

Identification of the Electronic and Structural Dynamics of Catalytic Centers in Single-Fe-Atom Material

Xu-Ning Li, Chang-Su Chang, Sung-Fu Hung, Ying-Rui Lu, Weizheng Cai, A. Rykov, S. Miao, Shi-Bo Xi, Hong-Bin Yang, Ze-Hua Hu, Junhu Wang, Ji-Yong Zhao, E. Alp, Wei Xu, T. Chan, Hao-Ming Chen, Q. Xiong, Hai Xiao, Yan-Qiang Huang, Jun Li, Tao Zhang, Bin Liu

Chem

DOI

2020

Chemical design and synthesis of superior single-atom electrocatalysts via in situ polymerization

Hao-Min Xu, Shi-Bo Xi, Jing Li, Shi-Kai Liu, Pin Lyu, Wei Yu, T. Sun, Dong-Chen Qi, Qian He, Hai Xiao, Ming Lin, Ji-Shan Wu, Jia Zhang, Jiong Lu

Journal of Materials Chemistry A

DOI

2020

Constructing High-Loading Single-Atom/Cluster Catalysts via an Electrochemical Potential Window Strategy.

Jin-Cheng Liu, Hai Xiao, Jun Li

Journal of the American Chemical Society

DOI

2020

Intermolecular cascaded π-conjugation channels for electron delivery powering CO2 photoreduction

Sheng-Yao Wang, Hai Xiao, X. Ding, Shangbin Jin, Yonggang Xiang, Pei Wang, B. Jiang, Fumihiko Ichihara, M. Oshikiri, Xian-Guang Meng, Yun-Xiang Li, W. Matsuda, Jun Ma, S. Seki, Xuepeng Wang, Hao Huang, Y. Wada, Hao Chen, Jin-Hua Ye

Nature Communications

DOI

2020

Unravelling the Enigma of Nonoxidative Conversion of Methane on Iron Single-Atom Catalysts.

Jun Li, Yuan Liu, Jin-Cheng Liu, Teng-Hao Li, Zeng‐Hui Duan, Tianyu Zhang, Min-Hao Yan, Wan-Lu Li, Hai Xiao, Yang-Gang Wang, Chun-Ran Chang

Angewandte Chemie

DOI

2020

Giant emission enhancement of solid-state gold nanoclusters via surface engineering.

Chuan-Hao Yao, Cong-Qiao Xu, In‐Hyeok Park, Meng Zhao, Ziyu Zhu, Jing Li, Hai Xiao, Han-Yan Fang, Yong Zhang, G. Macam, Jinghua Teng, Lin Li, Qing-Hua Xu, Feng-Chuan Chuang, Jun-Peng Lu, Chen-Liang Su, Jun Li, Jiong Lu

Angewandte Chemie

DOI

2020

Theoretical Understandings of Graphene-based Metal Single-Atom Catalysts: Stability and Catalytic Performance.

Hong-Ying Zhuo, Xin Zhang, Jin-Xia Liang, Qi Yu, Hai Xiao, Jun Li

Chemical Reviews

DOI

2020

Facet engineering in metal organic frameworks to improve their electrochemical activity for water oxidation.

Jiawei Wan, Di Liu, Hai Xiao, Hongpan Rong, Sheng-Qin Guan, Feng-Yan Xie, Dingsheng Wang, Yadong Li

Chemical Communications

DOI

2020

Zero‐Valent Palladium Single‐Atoms Catalysts Confined in Black Phosphorus for Efficient Semi‐Hydrogenation

Cheng Chen, Wei Ou, K. Yam, Shi-Bo Xi, Xiao-Xu Zhao, Si Chen, Jing Li, Pin Lyu, Lu Ma, Yong-Hua Du, Wei Yu, Han-Yan Fang, Chuan-Hao Yao, Hai Xiao, Hao-Min Xu, Ming Joo Koh, S. Pennycook, Jun-Ling Lu, Ming Lin, Chen-Liang Su, Chun Zhang, Jiong Lu

Advances in Materials

DOI

2020

Two-Dimensional SnO2 Nanosheets for Efficient Carbon Dioxide Electroreduction to Formate

Jing Li, Jiqing Jiao, Haochen Zhang, Peng Zhu, Hefeng Ma, Chen Chen, Hai Xiao, Qi Lu

DOI

2020

Hybrid Combination of Quantum Mechanics with Quantum-Based Polarizable Reactive Force Field for Large Scale Full Solvent Simulations of Electrocatalysis

Saber Naserifar, Soonho Kwon, Hai Xiao, William A. Goddard

Social Science Research Network

DOI

2020

A Novel Series of Single-Cluster Catalysts: Transition Metal Trimer Clusters Supported on Graphdiyne

Jin-Cheng Liu, Hai Xiao, Xiao-Kun Zhao, Nantong Zhang, Yuan Liu, Deng-Hui Xing, Xiao-Hu Yu, Han-Shi Hu, Jun Li

DOI

2020

Artificial Intelligence and QM/MM with a Polarizable Reactive Force Field for Next-Generation Electrocatalysts

Saber Naserifar, Yalu Chen, Soonho Kwon, Hai Xiao, W. Goddard

DOI

2020

Synergy between Silver-Copper Surface Alloy Composition and Carbon Dioxide Adsorption and Activation.

Yi-Fan Ye, Jin-Xin Qian, Hao Yang, Hongyang Su, Kyung-Jae Lee, A. Etxebarria, Tao Cheng, Hai Xiao, J. Yano, W. Goddard, E. Crumlin

ACS Applied Materials and Interfaces

DOI

2020

Selective hydrogenation of acetylene on graphene-supported non-noble metal single-atom catalysts

Hong-Ying Zhuo, Xiao-Hu Yu, Qi Yu, Hai Xiao, Xin Zhang, Jun Li

Science China Materials

DOI

2020

Printable two-dimensional superconducting monolayers

Jing Li, Peng Song, Jinpei Zhao, K. Vaklinova, Xiao-Xu Zhao, Zejun Li, Z. Qiu, Zi-Hao Wang, Li Lin, Meng Zhao, T. Herng, Yuxin Zuo, Win Jonhson, Wei-Qiang Yu, Hai Xiao, Pin Lyu, Hao-Min Xu, Huimin Yang, Cheng-Ru Chen, S. Pennycook, Jun Ding, Jinghua Teng, A. H. Castro, K. Novoselov, Jiong Lu

Nature Materials

DOI

2020

Engineering Local and Global Structures of Single Co Atoms for a Superior Oxygen Reduction Reaction

Hai Xiao, Xiao-Xu Zhao, Na Guo, Chuan-Hao Yao, Cheng-Ru Chen, Wei Liu, Yonghua Du, Huan Yan, Jing Li, Zhongxin Chen, Xing Li, Zejun Li, Hao-Min Xu, Pin Lyu, Jia Zhang, Ming Lin, Chen-Liang Su, S. Pennycook, Chun Zhang, Shi-Bo Xi, Jiong Lu

DOI

2020

Imprinting Ferromagnetism and Superconductivity in Single Atomic Layers of Molecular Superlattices

Zejun Li, Xiuying Zhang, Xiao-Xu Zhao, Jing Li, T. Herng, Hao-Min Xu, Fanrong Lin, Pin Lyu, Xinnan Peng, Wei Yu, Hai Xiao, Cheng-Ru Chen, Huimin Yang, Jens Martin, Jing Lu, Xin Luo, A. H. Castro, S. Pennycook, Jun Ding, Yuan P. Feng, Jiong Lu

Advances in Materials

DOI

2019

The Key Role of Support Surface Hydrogenation in the CH4 to CH3OH Selective Oxidation by a ZrO2-Supported Single-Atom Catalyst

K. Harrath, Xiao-Hu Yu, Hai Xiao, Jun Li

ACS Catalysis

DOI

2019

Three-dimensional open nano-netcage electrocatalysts for efficient pH-universal overall water splitting

Ze-Wen Zhuang, Yu Wang, Cong-Qiao Xu, Shou-Jie Liu, Chen Chen, Q. Peng, Zhong-Xian Zhuang, Hai Xiao, Yuan Pan, Siqi Lu, R. Yu, W. Cheong, Xing Cao, Konglin Wu, Kaian Sun, Dingsheng Wang, Jun Li, Yadong Li

Nature Communications

DOI

2019

Selective photoelectrochemical oxidation of glycerol to high value-added dihydroxyacetone

Dong Liu, Jin-Cheng Liu, Weizheng Cai, Jun Ma, Hong-Bin Yang, Hai Xiao, Jun Li, Yujie Xiong, Yan-Qiang Huang, Bin Liu

Nature Communications

DOI

2019

Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper

Yi-Fan Ye, Hao Yang, Jin-Xin Qian, Hongyang Su, Kyung-Jae Lee, Tao Cheng, Hai Xiao, J. Yano, William A. Iii Goddard, E. Crumlin

Nature Communications

DOI

2019

Breaking Long-Range Order in Iridium Oxide by Alkali Ion for Efficient Water Oxidation.

Jia-Jian Gao, Cong-Qiao Xu, Sung-Fu Hung, W. Liu, Weizheng Cai, Zhiping Zeng, Chunmiao Jia, Hao-Ming Chen, Hai Xiao, Jun Li, Yan-Qiang Huang, Bin Liu

Journal of the American Chemical Society

DOI

2019

Graphene supported single-atom FeN5 catalytic site for efficient electrochemical CO2 reduction.

Hui-Nian Zhang, Jing Li, Shi-Bo Xi, Yonghua Du, Hai Xiao, Jun-Ying Wang, Hao-Min Xu, Gang Wu, Jia Zhang, Jiong Lu, Jun-Zhong Wang

Angewandte Chemie

DOI

2019

Janus electrochemical exfoliation of two-dimensional materials

Yi-Yun Fang, Xinzhe Li, Jing Li, Chuan-Hao Yao, H. Hoh, Hai Xiao, Jiong Lu, Chen-Liang Su

Journal of Materials Chemistry A

DOI

2019

Mechanistic Investigations on Thermal Hydrogenation of CO2 to Methanol by Nanostructured CeO2(100): The Crystal-Plane Effect on Catalytic Reactivity

Wei Zhang, Xuelu Ma, Hai Xiao, M. Lei, Jun Li

Journal of Physical Chemistry C

DOI

2019

The df-d Dative Bonding in a Uranium-Cobalt Heterobimetallic Complex for Efficient Nitrogen Fixation.

Jun-Bo Lu, Xue-Lu Ma, Jia-Qi Wang, Ya-Fei Jiang, Yong Li, Han-Shi Hu, Hai Xiao, Jun Li

Inorganic Chemistry

DOI

2019

Robust and Efficient Chain-of-States Calculations Enabled by Spherical Optimization

Zhang, Hai Xiao, Jun Yu Li

2019

Extending Cycle Life of Mg/S Battery by Activation of Mg Anode/Electrolyte Interface through an LiCl‐Assisted MgCl2 Solubilization Mechanism

Haiyang Fan, Zhao-Zhao Zheng, Lijuan Zhao, Wanfei Li, Jian Wang, Mi-Mi Dai, Yuxing Zhao, Jianhua Xiao, Guang Wang, Xiaoyu Ding, Hai Xiao, Jun Li, Yang Wu, Yue-Gang Zhang

Advanced Functional Materials

DOI

2019

Highly active enzyme–metal nanohybrids synthesized in protein–polymer conjugates

Xiao-Yang Li, Yufei Cao, Kai Luo, Yunze Sun, Jia-Rong Xiong, Licheng Wang, Zheng Liu, Jun Li, Jing-Yuan Ma, Jun Ge, Hai Xiao, R. Zare

Nature Catalysis

DOI

2019

Copper atom-pair catalyst anchored on alloy nanowires for selective and efficient electrochemical reduction of CO2

Jiqing Jiao, Rui Lin, Shou-Jie Liu, W. Cheong, Chao Zhang, Zheng Chen, Yuan Pan, Jianguo Tang, Konglin Wu, Sung-Fu Hung, Hao-Ming Chen, Li-Rong Zheng, Qi Lu, Xuan Yang, Bingjun Xu, Hai Xiao, Jun Li, Dingsheng Wang, Q. Peng, Chen Chen, Yadong Li

Nature Chemistry

DOI

2019

PdAg bimetallic electrocatalyst for highly selective reduction of CO2 with low COOH* formation energy and facile CO desorption

Rui Lin, Xuelu Ma, W. Cheong, Chao Zhang, Wei Zhu, Jiajing Pei, Kaiyue Zhang, Bin Wang, Shiyou Liang, Yuxi Liu, Z. Zhuang, R. Yu, Hai Xiao, Jun Li, Dingsheng Wang, Q. Peng, Chen Chen, Yadong Li

Nano Reseach

DOI

2018

In Silico Discovery of New Dopants for Fe-Doped Ni Oxyhydroxide (Ni1- xFe xOOH) Catalysts for Oxygen Evolution Reaction.

Hyeyoung Shin, Hai Xiao, W. Goddard

Journal of the American Chemical Society

DOI

2018

Heterogeneous Fe3 single-cluster catalyst for ammonia synthesis via an associative mechanism

Jin-Cheng Liu, Xue-Lu Ma, Yong Li, Yang-Gang Wang, Hai Xiao, Jun Li

Nature Communications

DOI

2018

Pb-Activated Amine-Assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites.

Lu Wang, Hai Xiao, T. Cheng, Youyong Li, W. Goddard

Journal of the American Chemical Society

DOI

2018

Constructing NiCo/Fe3O4 Heteroparticles within MOF-74 for Efficient Oxygen Evolution Reactions.

Xiaolu Wang, Hai Xiao, Ang Li, Zhi Li, Shou-Jie Liu, Qing-Hua Zhang, Yue Gong, Li-Rong Zheng, Youqi Zhu, Chen Chen, Dingsheng Wang, Q. Peng, L. Gu, Xiaodong Han, Jun Li, Yadong Li

Journal of the American Chemical Society

DOI

2018

Surface Single-Cluster Catalyst for N2-to-NH3 Thermal Conversion.

Xue-Lu Ma, Jin-Cheng Liu, Hai Xiao, Jun Li

Journal of the American Chemical Society

DOI

2018

Boosting the ORR performance of modified carbon black via C–O bonds

Chen Ouyang, Bing Ni, Zhaoyang Sun, J. Zhuang, Hai Xiao, Xun Wang

Chemical Science

DOI

2018

Monolayer atomic crystal molecular superlattices

Chen Wang, Qiyuan He, Udayabagya Halim, Yuanyue Liu, Enbo Zhu, Zhaoyang Lin, Hai Xiao, Xidong Duan, Ziying Feng, Rui Cheng, Nathan O. Weiss, Guo-Jun Ye, Yun-Chiao Huang, Hao Wu, Hung-Chieh Cheng, Imran Shakir, L. Liao, Xian-Hui Chen, W. Goddard, Yu Huang, Xiang-Feng Duan

Nature

DOI

2018

Direct observation of noble metal nanoparticles transforming to thermally stable single atoms

Shengjie Wei, Ang Li, Jin-Cheng Liu, Zhi Li, Wenxing Chen, Yue Gong, Qing-Hua Zhang, W. Cheong, Yu Wang, Li-Rong Zheng, Hai Xiao, Chen Chen, Dingsheng Wang, Q. Peng, L. Gu, Xiao-Dong Han, Jun Li, Yadong Li

Nature Nanotechnology

DOI

2018

Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction

Hai Xiao, Hyeyoung Shin, W. Goddard

Proceedings of the National Academy of Sciences of the United States of America

DOI

2018

Fe Isolated Single Atoms on S, N Codoped Carbon by Copolymer Pyrolysis Strategy for Highly Efficient Oxygen Reduction Reaction

Qiheng Li, Wenxing Chen, Hai Xiao, Yue Gong, Zhi Li, Li-Rong Zheng, Xu-Sheng Zheng, Wensheng Yan, W. Cheong, Rongan Shen, Ning-Hua Fu, L. Gu, Z. Zhuang, Chen Chen, Dingsheng Wang, Q. Peng, Jun Li, Yadong Li

Advances in Materials

DOI

2018

Efficient Nitrogen Fixation via a Redox-Flexible Single-Iron Site with Reverse-Dative Iron → Boron σ Bonding.

Jun-Bo Lu, Xue-Lu Ma, Jia-Qi Wang, Jin-Cheng Liu, Hai Xiao, Jun Li

Journal of Physical Chemistry A

DOI

2018

N 2 Reduction on Fe‐Based Complexes with Different Supporting Main‐Group Elements: Critical Roles of Anchor and Peripheral Ligands

Ya-Fei Jiang, Xue-Lu Ma, Jun-Bo Lu, Jia-Qi Wang, Hai Xiao, Jun Li

Small Methods

DOI

2018

In Silico Optimization of Organic–Inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic Solution

Lu Wang, W. Goddard, T. Cheng, Hai Xiao, Youyong Li

Journal of Physical Chemistry C

DOI

2017

Atomistic Mechanisms Underlying Selectivities in C(1) and C(2) Products from Electrochemical Reduction of CO on Cu(111).

Hai Xiao, T. Cheng, W. Goddard

Journal of the American Chemical Society

DOI

2017

Nature of the Active Sites for CO Reduction on Copper Nanoparticles; Suggestions for Optimizing Performance.

T. Cheng, Hai Xiao, W. Goddard

Journal of the American Chemical Society

DOI

2017

Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K

T. Cheng, Hai Xiao, W. Goddard

Proceedings of the National Academy of Sciences of the United States of America

DOI

2017

Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2

M. Favaro, Hai Xiao, T. Cheng, W. Goddard, J. Yano, E. Crumlin

Proceedings of the National Academy of Sciences of the United States of America

DOI

2017

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells.

T. Cheng, W. Goddard, Q. An, Hai Xiao, B. Merinov, S. Morozov

Physical Chemistry, Chemical Physics - PCCP

DOI

2017

Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO2

Hai Xiao, W. Goddard, T. Cheng, Yuanyue Liu

Proceedings of the National Academy of Sciences of the United States of America

DOI

2017

Light‐Switchable Oxygen Vacancies in Ultrafine Bi5O7Br Nanotubes for Boosting Solar‐Driven Nitrogen Fixation in Pure Water

Sheng-Yao Wang, Hai Xiao, Xing Ding, Kun Chang, Yonggang Xiang, Xian-Guang Meng, Zixin Yang, Hao Chen, Jin-Hua Ye

Advances in Materials

DOI

2017

Layer-by-Layer Degradation of Methylammonium Lead Tri-iodide Perovskite Microplates

Zheng Fan, Hai Xiao, Yiliu Wang, Zipeng Zhao, Zhaoyang Lin, Hung-Chieh Cheng, Sung-Joon Lee, Gong-Ming Wang, Ziying Feng, W. Goddard, Yu Huang, X. Duan

DOI

2017

The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges

Q. Ly, B. Merinov, Hai Xiao, W. Goddard, Ted H. Yu

DOI

2017

Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles.

T. Cheng, Yufeng Huang, Hai Xiao, W. Goddard

Journal of Physical Chemistry Letters

DOI

2017

Manipulating Stabilities and Catalytic Properties of Trinuclear Metal Clusters through Tuning the Chemical Bonding: H2 Adsorption and Activation

Cong-Qiao Xu, Deng-Hui Xing, Hai Xiao, Jun Li

DOI

2016

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111).

Hai Xiao, T. Cheng, W. Goddard, R. Sundararaman

Journal of the American Chemical Society

DOI

2016

Correction: Encapsulating V 2 O 5 into carbon nanotubes enables the synthesis of flexible high-performance lithium ion batteries Energy & EnvironmentalScience CORRECTION

Yun-Bo Zhang, Hai Xiao, Xiong-Ying Qiu, Qi Song, Quan-Hong Yang, L. Zhi

2016

Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water.

T. Cheng, Hai Xiao, W. Goddard

Journal of the American Chemical Society

DOI

2016

Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite.

Shao-Jie Jiang, Ya-Nan Fang, Rui-Peng Li, Hai Xiao, J. Crowley, Chenyu Wang, T. White, W. Goddard, Zhong-Wu Wang, T. Baikie, Ji-Ye Fang

Angewandte Chemie

DOI

2016

Schottky-Barrier-Free Contacts with Two-Dimensional Semiconductors by Surface-Engineered MXenes.

Yuanyue Liu, Hai Xiao, W. Goddard

Journal of the American Chemical Society

DOI

2016

Suppression of surface recombination in CuInSe2 (CIS) thin films via Trioctylphosphine Sulfide (TOP:S) surface passivation

Shi Luo, Carissa N. Eisler, Tsun Wong, Hai Xiao, Chuan-En Lin, Tsung-Ta Wu, Chang-Hong Shen, J. Shieh, Chuang-Chuang Tsai, Cheewee Liu, H. Atwater, W. Goddard, Jiu-Haw Lee, J. Greer

DOI

2016

The detailed reaction mechanisms for oxygen reduction and CO2 reduction reactions at electrode surfaces

Ta-Ming Cheng, Hai Xiao, W. Goddard

2016

Encapsulating V2O5 into carbon nanotubes enables the synthesis of flexible high-performance lithium ion batteries

De-Bin Kong, Xianglong Li, Yun-Bo Zhang, Hai Xiao, Bin Wang, Xiong-Ying Qiu, Qi Song, Quan-Hong Yang, L. Zhi

DOI

2015

Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0.

T. Cheng, Hai Xiao, W. Goddard

Journal of Physical Chemistry Letters

DOI

2014

Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se₂/CdS) solar cell interfaces and implications for improving performance.

Hai Xiao, W. Goddard

Journal of Chemical Physics

DOI

2013

Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations.

Xiangying Meng, Hai Xiao, X. Wen, W. Goddard, Song Li, Gao-Wu W. Qin

Physical Chemistry, Chemical Physics - PCCP

DOI

2007

Pd(2)@Sn(18)(4-): fusion of two endohedral stannaspherenes.

Zhong-Ming Sun, Hai Xiao, Jun Li, Lai-Sheng Wang

Journal of the American Chemical Society

DOI

2007

Pd2@Sn184‐: Fusion of Two Endohedral Stannaspherenes.

Zhong-Ming Sun, Hai Xiao, Jun Li, Lai-Sheng Wang

DOI

预印本

2026

Hessian-informed machine learning interatomic potential towards bridging theory and experiments

Bangchen Yin, Jian Ouyang, Zhen Fan, Kailai Lin, Hanshi Hu, Dingshun Lv, Weiluo Ren, Hai Xiao, Ji Chen, Changsu Cao

arXiv preprint

2025

In-Situ Growth of Halide Perovskite Single Crystals and Thin Films on Optical Fiber End Facets

Yang Yu, Kanak Kanti Bhowmik, Ruan Li, Kexin Li, Lin Zhu, Hai Xiao, Lianfeng Zhao

arXiv preprint

2025

AlphaNet: Scaling Up Local-frame-based Atomistic Interatomic Potential

Bangchen Yin, Jiaao Wang, Weitao Du, Pengbo Wang, Penghua Ying, Haojun Jia, Zisheng Zhang, Yuanqi Du, Carla P. Gomes, Chenru Duan, Graeme Henkelman, Hai Xiao

arXiv preprint

2025

Oxidation States in Solids from Data-Driven Paradigms

Yue Yin, Hai Xiao

arXiv preprint

2025

LOCAL: A Locality-based Active Learning Framework for Predicting the Stability of Dual-Atom Catalysts

Yue Yin, Jiangshan He, Runze Li, Yunze Qiu, Dingsheng Wang, Jun Li, Hai Xiao

arXiv preprint

2024

Ensemble Learning of Machine Learning Force Fields

Bangchen Yin, Yue Yin, Yuda W. Tang, Hai Xiao

arXiv preprint

2019

Efficient Chain-of-States Approach for Locating Transition State via Spherical Optimization

Sky, Zhang, Hai Xiao, Jun Li

arXiv preprint

2019

An Efficient Strategy to Generate Atom Connecting Positions

Sky, Zhang, Hai Xiao, Jun Li

arXiv preprint

2016

Two-dimensional Halide Perovskites: Tuning Electronic Activities of Defects

Yuanyue Liu, Hai Xiao, William A. Goddard

arXiv preprint

DOI

研究方向

新型原子级催化剂的制造

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