李希波｜暨南大学｜学者主页

2026

HER‐Driven Hydrogenation Promotes HER Electrocatalyst in Alkaline Media: A Case Demonstration of Heterocrystalline NiMo Alloy

Xian He, Tianzhe Wan, Xinyang Yin, Hehe Wei, Yi‐Chi Wang, Rundong Ma, Bohan Deng, Wei Zhao, Zhichuan Zheng, Zhuting Zhang, Hsiang‐shun Chang, Yufeng Wu, Chong Yang, Hongyi Liu, Ming Lei, Kai Huang, Xi‐Bo Li, Lin Gu, Hui Wu

Small

DOI

2026

Layer thickness and interface dependent ferroelectric properties of HfO2 based heterostructures

Meng-Qiu Chen, Shou-heng Guo, Tian-Zhe Wan, Xi‐Bo Li

Journal of Applied Physics

DOI

2026

Activating two-dimensional MoN2 for hydrogen evolution by loading metal layers in theoretical perspective

Ya-Nan Zhu, Jinguo Ge, Zhuming Liu, Xi‐Bo Li

International Journal of Hydrogen Energy

DOI

2026

Local atomic and electronic environment descriptors determined stability and oxygen evolution activity in Ta-doped RuO 2

Guang‐Qiang Yu, Jun-Zhe Li, Xi‐Bo Li

Journal of Physics D Applied Physics

DOI

2026

Large-sized nanostructure electrodes for anion exchange membrane water electrolysis

Hang Lei, Yifan Zhou, Qixiang Wan, Meng-Qiu Chen, Xuelin Yang, Xi‐Bo Li, Zilong Wang, Wenjie Mai, Shichun C. Mu

Nano Research

DOI

2025

Local atomic structural descriptor and crystal field determined Ru1− x Ir x O2 as oxygen evolution catalyst unifying stability and activity

Guang‐Qiang Yu, Meng-die Wang, Jun-Zhe Li, Tian-Zhe Wan, Xi‐Bo Li

The Journal of Chemical Physics

DOI

2025

Machine learning assisted local descriptors predicate oxygen reduction activity of transition metal@Ti1−xZnx alloys

Tian-Zhe Wan, Shou-Heng Guo, Guang‐Qiang Yu, Jun-Zhe Li, Ya-Nan Zhu, Xi‐Bo Li

Computational Materials Science

DOI

2025

Direct Ice Splitting into H2 and O2 Enabled by High Ionic Conductivity

Bohan Deng, Guang‐Qiang Yu, Wei Zhao, Zhuting Zhang, Xiaoyan Li, Xiaoyan Li, Kai Huang, Lifen Wang, Hailin Peng, Huajian Gao, Xi‐Bo Li, Xi‐Bo Li, Hui Wu

Journal of the American Chemical Society

DOI

2024

自旋态调控与拓扑化学转变策略优化析氧反应中间体吸附能（英文）

徐金畅，简咏琦，余光强，梁婉莉，朱俊民，杨慕紫，陈建，谢方艳，金彦烁，王楠，李希波，孟辉

Chinese Journal of Catalysis

2024

Polarization enhanced carrier performance in GaN/WSSe heterostructures for overall water splitting: A first-principles study

Da-Wei Deng, Ran Li, Yunbo Li, Qingxia Ge, Ying Xu, Xi‐Bo Li, Zhen‐Kun Tang, Wen‐Jin Yin

Applied Surface Science

DOI

2024

The Role of Cu Clusters on Two-Electron CO2 Reduction at SnS2 Surface: A First-Principles Study

Lixiu Ran, Da-Wei Deng, Yunbo Li, Qingxia Ge, Jian Bo Wu, Xi‐Bo Li, Zhen‐Kun Tang, Wen‐Jin Yin

The Journal of Physical Chemistry C

DOI

2024

Directed Electron Modulation Stabilizes Iridium Oxide Clusters for High‐Current‐Density Oxygen Evolution

Xian He, Jiaqi Tan, Bohan Deng, Wei Zhao, Zhuting Zhang, Zhichuan Zheng, Yufeng Wu, Chong Yang, Xi‐Bo Li, Ming Lei, Hongyi Liu, Kai Huang, Hui Wu

Advanced Functional Materials

DOI

2024

Manipulating the spin configuration by topochemical transformation for optimized intermediates adsorption ability in oxygen evolution reaction

Jinchang Xu, Yongqi Jian, Guang‐Qiang Yu, Wanli Liang, Junmin Zhu, Muzi Yang, Jian Chen, Fangyan Xie, Yanshuo Jin, Nan Wang, Xi‐Bo Li, Hui Meng

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION)

DOI

2024

Theoretical calculations and experimental verification of carbon dioxide reduction electrocatalyzed by metalloporphyrin

Jun Fang, Ya-Nan Zhu, Xuemei Long, Xi‐Bo Li, Qiao Zhang, Guangxing Yang, Shengjun Du, Zhting Liu, Zhuming Liu, Feng Peng

Journal of Colloid and Interface Science

DOI

2024

Multigap superconductivity in lithium intercalated bilayer Mo2C

Can Hong, Danhong Wu, Xi‐Bo Li, Feipeng Zheng

Physical review. B./Physical review. B

DOI

2024

The atomic structural descriptor based on cluster expansion method and superior performance of oxygen reduction on PtTi surface alloys from theoretical perspective

Jia-Qi Tan, Guang‐Qiang Yu, Bo-Ying Huang, Wen‐Jin Yin, Xi‐Bo Li

International Journal of Hydrogen Energy

DOI

2024

Preparing iron oxide clusters surface modified Co3O4 nanoboxes by chemical vapor deposition as an efficient electrocatalyst for oxygen evolution reaction

Dengke Zhao, Guang‐Qiang Yu, Jinchang Xu, Qikai Wu, Wei Zhou, Shunlian Ning, Xi‐Bo Li, Ligui Li, Nan Wang

Energy storage materials

DOI

2024

How spin state and oxidation number of transition metal atoms determine molecular adsorption: a first-principles case study for NH 3

Hua-Jian Tan, Rutong Si, Xi‐Bo Li, Zhenkun Tang, Xiaolin Wei, Nicola Seriani, Wen‐Jin Yin, Ralph Gebauer

Physical Chemistry Chemical Physics

DOI

2023

High‐Performance Hydrogen Evolution Reaction Catalytic Electrodes by Liquid Joule‐Heating Growth

Xian Da He, Peng Cheng Du, Guang‐Qiang Yu, Ruyue Wang, Yuanzheng Long, Bohan Deng, Cheng Yang, Wei Zhao, Zhuting Zhang, Kai Huang, Ming Lei, Xi‐Bo Li, Hui Wu

Small Methods

DOI

2023

A self-circulating pathway for the oxygen evolution reaction

Bohan Deng, Guang‐Qiang Yu, Wei Zhao, Yuanzheng Long, Cheng Yang, Peng Du, Xian He, Zhuting Zhang, Kai Huang, Xi‐Bo Li, Hui Wu

Energy & Environmental Science

DOI

2022

The role of permanent and induced electrostatic dipole moments for Schottky barriers in Janus MXY/graphene heterostructures: a first-principles study

Yu-Qi Chen, Huanhuan Zhang, Bo Wen, Xi‐Bo Li, Xiaolin Wei, Wen‐Jin Yin, Limin Liu, Gilberto Teobaldi

Dalton Transactions

DOI

2022

An accurate and general local electronic structural descriptor for oxygen reduction on metal surface alloys: Potential of breaking scaling relationship and application to PtZn ones with superior activity

Bo-Ying Huang, Jia-Qi Tan, Cai-Jian Zhang, Xi‐Bo Li

Applied Surface Science

DOI

2022

Non-metal atom modified SnS2 sheet for CO2 photoreduction with significant activity and selectivity improvements: A first-principles study

Yu Liu, Bo-Wen Tang, Bo Wen, Xi‐Bo Li, Daifeng Zou, Yi-Feng Chai, Ying Xu, Xiaolin Wei, Wen‐Jin Yin

Applied Surface Science

DOI

2022

Ru/Se‐RuO 2 Composites via Controlled Selenization Strategy for Enhanced Acidic Oxygen Evolution

Kai Huang, Chaoliang Lin, Guang‐Qiang Yu, Peng Du, Xinyu Xie, Xian Da He, Zhichuan Zheng, Ning Sun, Haolin Tang, Xi‐Bo Li, Ming Lei, Hui Wu

Advanced Functional Materials

DOI

2022

Crucial Role of Crystal Field on Determining the Evolution Process of Janus MoSSe Monolayer: A First-Principles Study

Hua-Jian Tan, Huanhuan Zhang, Xi‐Bo Li, Ying Xu, Xiaolin Wei, Wen‐Jin Yin, Limin Liu

The Journal of Physical Chemistry Letters

DOI

2022

Could one non-noble metal surface with non-noble substrate be a good hydrogen evolution catalyst: Performance of transition metal A monolayer on B substrate in theory frame

Siming Chen, Guang‐Qiang Yu, Bo-Ying Huang, Da Wang, Wen‐Jin Yin, Xi‐Bo Li

International Journal of Hydrogen Energy

DOI

2022

Which Is Better for Hydrogen Evolution on Metal@MoS2 Heterostructures from a Theoretical Perspective: Single Atom or Monolayer?

Ya-Nan Zhu, Xi‐Bo Li, Qiao Zhang, Feng Peng

ACS Applied Materials & Interfaces

DOI

2022

Predicted superior hydrogen evolution activities of MoC via surface dopant

Guang‐Qiang Yu, Wen‐Jin Yin, Xi‐Bo Li

International Journal of Hydrogen Energy

DOI

2022

The unique photoelectronic properties of the two-dimensional Janus MoSSe/WSSe superlattice: a first-principles study

Huanhuan Zhang, Da-Wei Deng, Daifeng Zou, Xi‐Bo Li, Zhen‐Kun Tang, Xiaolin Wei, Qingxia Ge, Wen‐Jin Yin

Dalton Transactions

DOI

2021

Electronic structural descriptors for hydrogen evolution and superior catalytic activity of graphene based structures

Bo-Ying Huang, Guang‐Qiang Yu, Wen‐Jin Yin, Feipeng Zheng, Xi‐Bo Li

Applied Surface Science

DOI

2021

The Combined Role of Faceting and Heteroatom Doping for Hydrogen Evolution on a WC Electrocatalyst in Aqueous Solution: A Density Functional Theory Study

Guang‐Qiang Yu, Bo-Ying Huang, Si-Ming Chen, Jiawei Liao, Wen‐Jin Yin, Gilberto Teobaldi, Xi‐Bo Li

The Journal of Physical Chemistry C

DOI

2021

Understanding the improved performance of sulfur‐doped interconnected carbon microspheres for Na‐ion storage

Xinran Yuan, Siming Chen, Jinliang Li, Junpeng Xie, Genghua Yan, Botian Liu, Xi‐Bo Li, Rui Li, Likun Pan, Wenjie Mai

Carbon Energy

DOI

2021

Hydrogen evolution on different facets of δ1- MoN and δ3-MoN: Considering the adsorbed oxygen and hydroxyl by Surface Pourbaix diagrams

Jiawei Liao, Xing Lu, Bo-Ying Huang, Guang‐Qiang Yu, Xi‐Bo Li

International Journal of Hydrogen Energy

DOI

2021

Polycrystalline Few-Layer Graphene as a Durable Anticorrosion Film for Copper

Zhijuan Zhao, Tianyu Hou, Nannan Wu, Shuping Jiao, Ke Chao Zhou, Jun Yin, Ji Won Suk, Xu Cui, Mingfei Zhang, Shaopeng Li, Yan Qu, Weiguang Xie, Xi‐Bo Li, Chuanxi Zhao, Yong Fu, Rongdun Hong, Shengshi Guo, Dingqu Lin, Weiwei Cai, Wenjie Mai, Zhengtang Luo, Yongtao Tian, Yun Lai, Yuanyue Liu, Luigi Colombo, Yufeng Hao

Nano Letters

DOI

2021

Recent advances in low-dimensional Janus materials: theoretical and simulation perspectives

Wen‐Jin Yin, Hua-Jian Tan, Peijia Ding, Bo Wen, Xi‐Bo Li, Gilberto Teobaldi, Limin Liu

Materials Advances

DOI

2021

The unique carrier mobility of monolayer Janus MoSSe nanoribbons: a first-principles study

Wen‐Jin Yin, Yu Liu, Bo Wen, Xi‐Bo Li, Yi-Feng Chai, Xiaolin Wei, Shangyi Ma, Gilberto Teobaldi

Dalton Transactions

DOI

2020

Enhancing the oxygen evolution reaction performance of NiFeOOH electrocatalyst for Zn-air battery by N-doping

Jiawang Li, Jidong Song, Bo-Ying Huang, Guofeng Liang, Wanli Liang, Guoju Huang, Yan Qi Jin, Yan Qi Jin, Hao Zhang, Fangyan Xie, Jian Chen, Nan Wang, Yanshuo Jin, Yanshuo Jin, Xi‐Bo Li, Hui Meng

Journal of Catalysis

DOI

2020

Ultrahigh “Relative Energy Density” and Mass Loading of Carbon Cloth Anodes for K-Ion Batteries

Junpeng Xie, Jinliang Li, Xiaodan Li, Hang Lei, Wenchen Zhuo, Xi‐Bo Li, Guo Hong, Kwun Nam Hui, Likun Pan, Wenjie Mai

CCS Chemistry

DOI

2020

Emergent superconductivity in two-dimensional NiTe2 crystals

Feipeng Zheng, Xi‐Bo Li, Peng Tan, Yiping Lin, Lingxiao Xiong, Xiaobo Chen, Ji Feng

Physical review. B./Physical review. B

DOI

2020

Activity and selectivity of CO 2 photoreduction on catalytic materials

Wen‐Jin Yin, Bo Wen, Qingxia Ge, Xi‐Bo Li, Gilberto Teobaldi, Li-Min Liu

Dalton Transactions

DOI

2019

Uncovering the Surface and Phase Effect of Molybdenum Carbides on Hydrogen Evolution: A First-Principles Study

Guang‐Qiang Yu, Bo-Ying Huang, Xiaobo Chen, Da Wang, Feipeng Zheng, Xi‐Bo Li

The Journal of Physical Chemistry C

DOI

2019

Theoretical calculation guided electrocatalysts design: Nitrogen saturated porous Mo2C nanostructures for hydrogen production

Zilong Wang, Heng Luo, Rui Biao Lin, Hang Lei, Yufei Yuan, Zonglong Zhu, Xi‐Bo Li, Wenjie Mai

Applied Catalysis B: Environmental

DOI

2019

p-Type NiO modified BiVO4 photoanodes with enhanced charge separation and solar water oxidation kinetics

Qitong Huang, Yi Qiu, Heng Luo, Yufei Yuan, Xi‐Bo Li, Zilong Wang, Wenjie Mai

Materials Letters

DOI

2018

Computational Screening of Electrocatalytic Materials for Hydrogen Evolution: Platinum Monolayer on Transitional Metals

Xi‐Bo Li, Tengfei Cao, Feipeng Zheng, Xiaobo Chen

The Journal of Physical Chemistry C

DOI

2018

Electrochemical Hydrogen Evolution at the Interface of Monolayer VS2 and Water from First-Principles Calculations

Qiaoqiao He, Xiaobo Chen, Shiqi Chen, Lu Liu, Fangwang Zhou, Xi‐Bo Li, Guangjin Wang

ACS Applied Materials & Interfaces

DOI

2018

Reaction Mechanism with Thermodynamic Structural Screening for Electrochemical Hydrogen Evolution on Monolayer 1T′ Phase MoS2

Shiqi Chen, Xiaobo Chen, Guangjin Wang, Lu Liu, Qiaoqiao He, Xi‐Bo Li, Cui Ni

Chemistry of Materials

DOI

精选作品

期刊论文

HER‐Driven Hydrogenation Promotes HER Electrocatalyst in Alkaline Media: A Case Demonstration of Heterocrystalline NiMo Alloy

Layer thickness and interface dependent ferroelectric properties of HfO2 based heterostructures

Activating two-dimensional MoN2 for hydrogen evolution by loading metal layers in theoretical perspective

Local atomic and electronic environment descriptors determined stability and oxygen evolution activity in Ta-doped RuO 2

Large-sized nanostructure electrodes for anion exchange membrane water electrolysis

Local atomic structural descriptor and crystal field determined Ru1− x Ir x O2 as oxygen evolution catalyst unifying stability and activity

Machine learning assisted local descriptors predicate oxygen reduction activity of transition metal@Ti1−xZnx alloys

Direct Ice Splitting into H2 and O2 Enabled by High Ionic Conductivity

自旋态调控与拓扑化学转变策略优化析氧反应中间体吸附能（英文）

Polarization enhanced carrier performance in GaN/WSSe heterostructures for overall water splitting: A first-principles study

The Role of Cu Clusters on Two-Electron CO2 Reduction at SnS2 Surface: A First-Principles Study

Directed Electron Modulation Stabilizes Iridium Oxide Clusters for High‐Current‐Density Oxygen Evolution

Manipulating the spin configuration by topochemical transformation for optimized intermediates adsorption ability in oxygen evolution reaction

Theoretical calculations and experimental verification of carbon dioxide reduction electrocatalyzed by metalloporphyrin

Multigap superconductivity in lithium intercalated bilayer Mo2C

The atomic structural descriptor based on cluster expansion method and superior performance of oxygen reduction on PtTi surface alloys from theoretical perspective

Preparing iron oxide clusters surface modified Co3O4 nanoboxes by chemical vapor deposition as an efficient electrocatalyst for oxygen evolution reaction

How spin state and oxidation number of transition metal atoms determine molecular adsorption: a first-principles case study for NH 3

High‐Performance Hydrogen Evolution Reaction Catalytic Electrodes by Liquid Joule‐Heating Growth

A self-circulating pathway for the oxygen evolution reaction

The role of permanent and induced electrostatic dipole moments for Schottky barriers in Janus MXY/graphene heterostructures: a first-principles study

An accurate and general local electronic structural descriptor for oxygen reduction on metal surface alloys: Potential of breaking scaling relationship and application to PtZn ones with superior activity

Non-metal atom modified SnS2 sheet for CO2 photoreduction with significant activity and selectivity improvements: A first-principles study

Ru/Se‐RuO 2 Composites via Controlled Selenization Strategy for Enhanced Acidic Oxygen Evolution

Crucial Role of Crystal Field on Determining the Evolution Process of Janus MoSSe Monolayer: A First-Principles Study

Could one non-noble metal surface with non-noble substrate be a good hydrogen evolution catalyst: Performance of transition metal A monolayer on B substrate in theory frame

Which Is Better for Hydrogen Evolution on Metal@MoS2 Heterostructures from a Theoretical Perspective: Single Atom or Monolayer?

Predicted superior hydrogen evolution activities of MoC via surface dopant

The unique photoelectronic properties of the two-dimensional Janus MoSSe/WSSe superlattice: a first-principles study

Electronic structural descriptors for hydrogen evolution and superior catalytic activity of graphene based structures

The Combined Role of Faceting and Heteroatom Doping for Hydrogen Evolution on a WC Electrocatalyst in Aqueous Solution: A Density Functional Theory Study

Understanding the improved performance of sulfur‐doped interconnected carbon microspheres for Na‐ion storage

Hydrogen evolution on different facets of δ1- MoN and δ3-MoN: Considering the adsorbed oxygen and hydroxyl by Surface Pourbaix diagrams

Polycrystalline Few-Layer Graphene as a Durable Anticorrosion Film for Copper

Recent advances in low-dimensional Janus materials: theoretical and simulation perspectives

The unique carrier mobility of monolayer Janus MoSSe nanoribbons: a first-principles study

Enhancing the oxygen evolution reaction performance of NiFeOOH electrocatalyst for Zn-air battery by N-doping

Ultrahigh “Relative Energy Density” and Mass Loading of Carbon Cloth Anodes for K-Ion Batteries

Emergent superconductivity in two-dimensional NiTe2 crystals

Activity and selectivity of CO 2 photoreduction on catalytic materials

Uncovering the Surface and Phase Effect of Molybdenum Carbides on Hydrogen Evolution: A First-Principles Study

Theoretical calculation guided electrocatalysts design: Nitrogen saturated porous Mo2C nanostructures for hydrogen production

p-Type NiO modified BiVO4 photoanodes with enhanced charge separation and solar water oxidation kinetics

Computational Screening of Electrocatalytic Materials for Hydrogen Evolution: Platinum Monolayer on Transitional Metals

Electrochemical Hydrogen Evolution at the Interface of Monolayer VS2 and Water from First-Principles Calculations

Reaction Mechanism with Thermodynamic Structural Screening for Electrochemical Hydrogen Evolution on Monolayer 1T′ Phase MoS2

研究方向