高旺｜吉林大学｜学者主页

2026

Descriptor-Driven Designed FeCoNiMoV High-Entropy Alloys for Exceptional Oxygen Evolution Activity.

Hangyu Wang, Qian-Xi Zhu, Kai-Wen Zheng, Wang Gao, Qing Jiang

Nano letters (Print)

DOI

2026

Unconventional bonding properties of self-interstitials in refractory high-entropy alloys

Zi-Chen Zhang, Zhi-Ling Luo, Wang Gao, Qing-Wei Jiang

Scripta Materialia

DOI

2026

Alloying effects of co-segregation at metal grain boundaries: from analytic model to transferable machine-learning framework

Xin Li, Jun Cheng, Wang Gao

Computational materials science

DOI

2026

Unified Model for the Solution of Interstitials in Refractory High-Entropy Alloys.

Qian-Xi Zhu, Wang Gao, Qing-Wei Jiang

Physical Review Letters

DOI

2026

Understanding the coupling mechanism of solutes and vacancies in Al and Mg

Hao Wu, Wang Gao

Journal of Applied Physics

DOI

2026

Progress of the descriptors of adsorption energies on solids

Kai-Wen Zheng, Wang Gao

Progress in Surface Science

DOI

2026

Determinants of Self-Interstitial Energetics in Refractory High-Entropy Alloys

Zi-Chen Zhang, Zhi-Ling Luo, Wang Gao, Qing-Wei Jiang

2025

Determinants of vacancy formation and migration in high-entropy alloys

Zhi-Ling Luo, Wang Gao, Qing-Wei Jiang

Science Advances

DOI

2025

A roadmap from the bond strength to the grain-boundary energies and macro strength of metals

Xin Li, Hao Wu, Wang Gao, Qing-Wei Jiang

Nature Communications

DOI

2025

Universal framework to determine solid solution strengthening from dilute to concentrated alloys

Xin Li, Wang Gao

PHYSICAL REVIEW MATERIALS

DOI

2025

Understanding the coupling mechanism between segregation and adsorption on high-entropy alloy surfaces

Kai-Wen Zheng, Ze Yang, Wang Gao

Chinese Chemical Letters

DOI

2025

An Analytic Model to Determine the Interstitial-Solute Energetics and Underlying Mechanism in Refractory High-Entropy Alloys

Qian-Xi Zhu, Wang Gao, Qing-Wei Jiang

2025

Unconventional solute-matrix bonding at metallic polycrystal grain boundaries and their amorphous counterparts

Hao Wu, Xin Li, Wang Gao, Qing-Wei Jiang

Acta Materialia

DOI

2024

A model for predicting grain-boundary energy of refractory high-entropy alloys based on local element concentration

Qian-Xi Zhu, Xin Li, Wang Gao, Qing-Wei Jiang

Scripta Materialia

DOI

2024

Tailoring the chemical environments and magnetic moments of the interstitials of high-entropy alloys

Zhi-Ling Luo, Bo Li, Wang Gao, Qing Jiang

Scripta Materialia

DOI

2024

An analytic descriptor for determining the effect of grain-boundary structures of metals on solute segregation

Xin Li, Yujun Li, Wang Gao

Journal of Applied Physics

DOI

2024

Predicting surface-energy anisotropy of metals with geometric properties of surfaces and atoms

Xin Li, Hao Wu, Wang Gao

Journal of Physics: Condensed Matter

DOI

2024

Analytic model for grain-boundary segregation ener-gies in metal polycrystal

Hao Wu, Xin Li, Wang Gao, Qing-Wei Jiang

2024

Understanding the intrinsic framework of the Hall-Petch relationship of metals from the view of the electronic-structure level

Xin Li, Wang Gao, Qing-Wei Jiang

Acta Materialia

DOI

2024

A universal descriptor to determine the effect of solutes in segregation at grain boundaries

Xin Li, Pei-Tao Liu, Wang Gao, Xing-Qiu Chen, Qing-Wei Jiang

Journal of Materials Science & Technology

DOI

2023

Local-concentration-based descriptor predicting the stacking fault energy of refractory high-entropy alloys

Cong Ma, Wang Gao

PHYSICAL REVIEW MATERIALS

DOI

2023

Correlating Local Lattice Distortion with Dislocation Pinning in Refractory High-Entropy Alloys

Zhiling Luo, Wang Gao, Q. Jiang

Computational Materials Today

DOI

2023

Quantitative prediction of surface energy of high-entropy-alloys based on intrinsic descriptors

Ze Yang, Xin Li, WANG GAO

Surfaces and Interfaces

DOI

2023

Modulating the catalytic properties of bimetallic atomic catalysts: Role of dangling bonds and charging.

Xin Guan, Er-Hong Song, WANG GAO

ChemSusChem

DOI

2022

Understanding the oxygen-evolution-reaction catalytic activity of metal oxides based on the intrinsic descriptors.

Kai-Wen Zheng, Bo Li, Xin Li, Wang Gao

Physical Chemistry, Chemical Physics - PCCP

DOI

2022

A universal picture for ejecting atoms on metallics

Bo Li, Wang Gao, Q. Jiang

Acta Materialia

DOI

2022

A Rule of Solute Segregation at Grain Boundaries

Xin Li, Wang Gao, Q. Jiang

2022

Determinants of local chemical environments and magnetic moments of high-entropy alloys

Bo Li, Wang Gao, Q. Jiang

Materials Research Letters

DOI

2022

Applications of Machine Learning in Alloy Catalysts: Rational Selection and Future Development of Descriptors

Ze Yang, WANG GAO

Advancement of science

DOI

2022

Progress of fundamental mechanism of formic acid decomposition and electrooxidation

Xin Liu, T. Jacob, WANG GAO

Journal of Energy Chemistry

DOI

2022

Effective Descriptor for Nitrogen Reduction on Atomic Catalysts

Xin Liu, Liujian Qi, Er-Hong Song, WANG GAO

Catalysis Letters

DOI

2021

Steric hindrance- and work function-promoted high performance for electrochemical CO methanation on antisite defects of MoS2 and WS2.

Xue Yao, Zhi-Wen Chen, Guojun Liu, Xing-You Lang, Yong-Fu Zhu, Wang Gao, Q. Jiang

ChemSusChem

DOI

2021

A Transferable Machine-learning Scheme from Pure Metals to Alloys in Predicting Adsorption Energies

Xin Li, Bo Li, Ze Yang, Zhi-Wen Chen, Wang Gao, Q. Jiang

Journal of Materials Chemistry A

DOI

2021

W-N3 center supported on blue phosphorus as a promising efficient electrocatalyst with ultra-low limiting potential for nitrogen fixation

Zhen Zhang, Xue Yao, Xing-You Lang, Y.-F. Zhu, Wang Gao, Q. Jiang

DOI

2021

Predictive model of surface adsorption in dissolution on transition metals and alloys

Bo Li, Wang Gao, Q. Jiang

Journal of Materials Chemistry A

DOI

2021

Design of bimetallic atomic catalysts for CO2 reduction based on an effective descriptor

Xin Guan, Wang Gao, Q. Jiang

Journal of Materials Chemistry A

DOI

2020

A machine learning scheme for the catalytic activity of alloys with intrinsic descriptors

Ze Yang, Wang Gao, Q. Jiang

DOI

2020

Electronic and geometric determinants of adsorption: fundamentals and applications

Bo Li, Wang Gao, Q. Jiang

DOI

2020

Correlating surface energy with adsorption energy by means of intrinsic characteristics of substrates

Bo Li, Xin Li, Wang Gao, Q. Jiang

2020

An effective scheme to determine surface energy and its relation with adsorption energy

Bo Li, Xin Li, Q. Jiang, Wang Gao

Acta Materialia

DOI

2020

Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates

Wang Gao, Yun Chen, Bo Li, Sha Liu, Xin Liu, Q. Jiang

Nature Communications

DOI

2020

High-loading intrinsic active sites for ammonia synthesis using efficient single-atom catalyst: 2D tungsten-porphyrin sheet

Xue Yao, Zhi Wen Chen, Ya-Ru Wang, Xing-You Lang, Yong-Fu Zhu, Wang Gao, Q. Jiang

DOI

2020

Effective Descriptor for Designing High-Performance Catalysts for the Hydrogen Evolution Reaction

Liujian Qi, Wang Gao, Q. Jiang

DOI

2020

Scheme for Screening O2 Reduction Electrocatalysts: From Pure Metals and Alloys to Single-Atom Catalysts

Chen-Xu Zhao, WANG GAO, Q. Jiang

DOI

2020

Universal Principle to Describe Reactivity and Selectivity of CO2 Electroreduction on Transition Metals and Single-Atom Catalysts

Xin Guan, Chen-Xu Zhao, Xin Liu, Shan-Ping Liu, WANG GAO, Q. Jiang

DOI

2019

Single metal atoms regulated flexibly by a 2D InSe substrate for CO2 reduction electrocatalysts

Chen-Xu Zhao, Guo‐Xu Zhang, Wang Gao, Q. Jiang

Journal of Materials Chemistry A

DOI

2019

CO adsorption on metal doped 2D InSe: Mechanism and application

Chen-Xu Zhao, Wang Gao, Q. Jiang

Progress in Natural Science: Materials International

DOI

2019

Activated basal planes of WS2 by intrinsic defects as catalysts for the electrocatalytic nitrogen reduction reaction

Xue Yao, Zhi-Wen Chen, Ya-Ru Wang, Xing-You Lang, Wang Gao, Yong-Fu Zhu, Q. Jiang

Journal of Materials Chemistry A

DOI

2019

Flower-like carbon supported Pd–Ni bimetal nanoparticles catalyst for formic acid electrooxidation

Xin Liu, Yi-Fan Bu, Tuo Cheng, Wang Gao, Q. Jiang

Electrochimica Acta

DOI

2019

Electroreduction of CO 2 on Cu Clusters: The Effects of Size, Symmetry, and Temperature

Yi-Fan Bu, Ming Zhao, Guo‐Xu Zhang, Xin-Ge Zhang, Wang Gao, Q. Jiang

ChemElectroChem

DOI

2018

Evolution of Water Structures on Stepped Platinum Surfaces

Yi-Fan Bu, Ting-Ting Cui, Ming Zhao, Wei-Tao Zheng, Wang Gao, Q. Jiang

DOI

2018

Different effects of water molecules on CO oxidation with different reaction mechanisms.

Shan-Ping Liu, Ming Zhao, Guo-En Sun, Wang Gao, Q. Jiang

Physical Chemistry, Chemical Physics - PCCP

DOI

2018

Adsorption behavior of gas molecules on hydrogenated Fe(1 1 1)

Pan Chen, Liujian Qi, Lingli Zhang, Wang Gao, Q. Jiang

DOI

2018

Unconventional behavior of gas molecules on Fe (1 1 1)

C. Yao, Lingli Zhang, Hongzhi Liu, Wang Gao, Q. Jiang

Computational materials science

DOI

2018

First-principles design of bifunctional oxygen reduction and evolution catalysts through bimetallic centers in metal–organic frameworks

Peng Zhang, Xue-Jing Yang, Wang Gao, Xiu-Li Hou, Jian-Li Mi, Lei Liu, Jun Huang, Ming-Dong Dong, C. Stampfl

DOI

2018

Mechanistic Understanding of CO2 Electroreduction on Cu2O

Liujian Qi, Shan-Ping Liu, Wang Gao, Q. Jiang

DOI

2018

An Integrated Design with new Metal-Functionalized Covalent Organic Frameworks for the Effective Electroreduction of CO2.

C. Yao, Jian-Chen Li, Wang Gao, Q. Jiang

Chemistry

DOI

2018

Steric Hindrance in Sulfur Vacancy of Monolayer MoS2 Boosts Electrochemical Reduction of Carbon Monoxide to Methane.

Zhi-Wen Chen, Wang Gao, Wei-Tao Zheng, Q. Jiang

ChemSusChem

DOI

2017

Cobalt-porphine catalyzed CO2 electro-reduction: a novel protonation mechanism.

C. Yao, Jian-Chen Li, Wang Gao, Q. Jiang

Physical Chemistry, Chemical Physics - PCCP

DOI

2017

CO2 Reduction Mechanism on the Pb(111) Surface: Effect of Solvent and Cations

Xu-Zhao Chen, Fan-Bu Yi, Wang Gao, Q. Jiang

DOI

2017

Theoretical Studies on the CO2 Reduction to CH3OH on Cu(211)

Shan-Ping Liu, Ming Zhao, Wang Gao, Q. Jiang, T. Jacob

Electrocatalysis

DOI

2017

Elecreoreduction of CO2 to formic acid on Cu: Role of water bilayer in modeling electrochemical interface

Shan-Ping Liu, Ming Zhao, Yong-Fu Zhu, Wang Gao, Q. Jiang

DOI

2017

電気化学HClO_4/Pt(111)界面の性質【Powered by NICT】

Shan-Ping Liu, Ming Zhao, Wang Gao, J. Timo, Q. Jiang

2017

Nature of the electrochemical HClO4/Pt(111) interface

Shan-Ping Liu, Ming Zhao, Wang Gao, T. Jacob, Q. Jiang

DOI

2017

Mechanistic Insights into the Unique Role of Copper in CO2 Electroreduction Reactions.

Shan-Ping Liu, Ming Zhao, Wang Gao, Q. Jiang

ChemSusChem

DOI

2014

Revealing the active intermediates in the oxidation of formic acid on Au and Pt(111).

Wang Gao, Er-Hong Song, Q. Jiang, T. Jacob

Chemistry

DOI

2012

The role of co-adsorbed CO and OH in the electrooxidation of formic acid on Pt(111).

Wang Gao, J. Mueller, Q. Jiang, T. Jacob

Angewandte Chemie

DOI

2012

Die Rolle von koadsorbiertem CO und OH bei der Elektrooxidation von Ameisensäure auf Pt(111)

Wang Gao, Jonathan E. Mueller, Qing Jiang, T. Jacob

DOI

2012

Chapter 3:Theoretical Studies of Formic Acid Oxidation

Wang Gao, T. Jacob

DOI

2010

Theoretical elucidation of the competitive electro-oxidation mechanisms of formic acid on Pt(111).

Wang Gao, John A. Keith, J. Anton, T. Jacob

Journal of the American Chemical Society

DOI

2010

Oxidation of formic acid on the Pt(111) surface in the gas phase.

Wang Gao, John A. Keith, J. Anton, T. Jacob

Dalton Transactions

DOI

2009

Density functional theory study of surface catalysis and adsorption on several elements in Group I-B and VIII

Wang Gao, Q. Jiang

DOI

2008

Dehydrogenation of benzene on Pt(111) surface.

Wang Gao, Wei-Tao Zheng, Qing Jiang

Journal of Chemical Physics

DOI

2008

Pathways for the non-CO-involved oxidation of methanol on Pt(111).

Wang Gao, Ming Zhao, Q. Jiang

ChemPhysChem

DOI

2007

A DFT study on electronic structures and catalysis of Ag12O6/Ag(111) for ethylene epoxidation

Wang Gao, Ming Zhao, Q. Jiang

DOI

Sulfur-doped high-entropy LDH for highly efficient oxygen evolution reaction

Kai-Wen Zheng, Wang Gao

Fuel

DOI

精选作品

期刊论文

Descriptor-Driven Designed FeCoNiMoV High-Entropy Alloys for Exceptional Oxygen Evolution Activity.

Unconventional bonding properties of self-interstitials in refractory high-entropy alloys

Alloying effects of co-segregation at metal grain boundaries: from analytic model to transferable machine-learning framework

Unified Model for the Solution of Interstitials in Refractory High-Entropy Alloys.

Understanding the coupling mechanism of solutes and vacancies in Al and Mg

Progress of the descriptors of adsorption energies on solids

Determinants of Self-Interstitial Energetics in Refractory High-Entropy Alloys

Determinants of vacancy formation and migration in high-entropy alloys

A roadmap from the bond strength to the grain-boundary energies and macro strength of metals

Universal framework to determine solid solution strengthening from dilute to concentrated alloys

Understanding the coupling mechanism between segregation and adsorption on high-entropy alloy surfaces

An Analytic Model to Determine the Interstitial-Solute Energetics and Underlying Mechanism in Refractory High-Entropy Alloys

Unconventional solute-matrix bonding at metallic polycrystal grain boundaries and their amorphous counterparts

A model for predicting grain-boundary energy of refractory high-entropy alloys based on local element concentration

Tailoring the chemical environments and magnetic moments of the interstitials of high-entropy alloys

An analytic descriptor for determining the effect of grain-boundary structures of metals on solute segregation

Predicting surface-energy anisotropy of metals with geometric properties of surfaces and atoms

Analytic model for grain-boundary segregation ener-gies in metal polycrystal

Understanding the intrinsic framework of the Hall-Petch relationship of metals from the view of the electronic-structure level

A universal descriptor to determine the effect of solutes in segregation at grain boundaries

Local-concentration-based descriptor predicting the stacking fault energy of refractory high-entropy alloys

Correlating Local Lattice Distortion with Dislocation Pinning in Refractory High-Entropy Alloys

Quantitative prediction of surface energy of high-entropy-alloys based on intrinsic descriptors

Modulating the catalytic properties of bimetallic atomic catalysts: Role of dangling bonds and charging.

Understanding the oxygen-evolution-reaction catalytic activity of metal oxides based on the intrinsic descriptors.

A universal picture for ejecting atoms on metallics

A Rule of Solute Segregation at Grain Boundaries

Determinants of local chemical environments and magnetic moments of high-entropy alloys

Applications of Machine Learning in Alloy Catalysts: Rational Selection and Future Development of Descriptors

Progress of fundamental mechanism of formic acid decomposition and electrooxidation

Effective Descriptor for Nitrogen Reduction on Atomic Catalysts

Steric hindrance- and work function-promoted high performance for electrochemical CO methanation on antisite defects of MoS2 and WS2.

A Transferable Machine-learning Scheme from Pure Metals to Alloys in Predicting Adsorption Energies

W-N3 center supported on blue phosphorus as a promising efficient electrocatalyst with ultra-low limiting potential for nitrogen fixation

Predictive model of surface adsorption in dissolution on transition metals and alloys

Design of bimetallic atomic catalysts for CO2 reduction based on an effective descriptor

A machine learning scheme for the catalytic activity of alloys with intrinsic descriptors

Electronic and geometric determinants of adsorption: fundamentals and applications

Correlating surface energy with adsorption energy by means of intrinsic characteristics of substrates

An effective scheme to determine surface energy and its relation with adsorption energy

Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates

High-loading intrinsic active sites for ammonia synthesis using efficient single-atom catalyst: 2D tungsten-porphyrin sheet

Effective Descriptor for Designing High-Performance Catalysts for the Hydrogen Evolution Reaction

Scheme for Screening O2 Reduction Electrocatalysts: From Pure Metals and Alloys to Single-Atom Catalysts

Universal Principle to Describe Reactivity and Selectivity of CO2 Electroreduction on Transition Metals and Single-Atom Catalysts

Single metal atoms regulated flexibly by a 2D InSe substrate for CO2 reduction electrocatalysts

CO adsorption on metal doped 2D InSe: Mechanism and application

Activated basal planes of WS2 by intrinsic defects as catalysts for the electrocatalytic nitrogen reduction reaction

Flower-like carbon supported Pd–Ni bimetal nanoparticles catalyst for formic acid electrooxidation

Electroreduction of CO 2 on Cu Clusters: The Effects of Size, Symmetry, and Temperature

Evolution of Water Structures on Stepped Platinum Surfaces

Different effects of water molecules on CO oxidation with different reaction mechanisms.

Adsorption behavior of gas molecules on hydrogenated Fe(1 1 1)

Unconventional behavior of gas molecules on Fe (1 1 1)

First-principles design of bifunctional oxygen reduction and evolution catalysts through bimetallic centers in metal–organic frameworks

Mechanistic Understanding of CO2 Electroreduction on Cu2O

An Integrated Design with new Metal-Functionalized Covalent Organic Frameworks for the Effective Electroreduction of CO2.

Steric Hindrance in Sulfur Vacancy of Monolayer MoS2 Boosts Electrochemical Reduction of Carbon Monoxide to Methane.

Cobalt-porphine catalyzed CO2 electro-reduction: a novel protonation mechanism.

CO2 Reduction Mechanism on the Pb(111) Surface: Effect of Solvent and Cations

Theoretical Studies on the CO2 Reduction to CH3OH on Cu(211)

Elecreoreduction of CO2 to formic acid on Cu: Role of water bilayer in modeling electrochemical interface

電気化学HClO_4/Pt(111)界面の性質【Powered by NICT】

Nature of the electrochemical HClO4/Pt(111) interface

Mechanistic Insights into the Unique Role of Copper in CO2 Electroreduction Reactions.

Revealing the active intermediates in the oxidation of formic acid on Au and Pt(111).

The role of co-adsorbed CO and OH in the electrooxidation of formic acid on Pt(111).

Die Rolle von koadsorbiertem CO und OH bei der Elektrooxidation von Ameisensäure auf Pt(111)

Chapter 3:Theoretical Studies of Formic Acid Oxidation

Theoretical elucidation of the competitive electro-oxidation mechanisms of formic acid on Pt(111).

Oxidation of formic acid on the Pt(111) surface in the gas phase.

Density functional theory study of surface catalysis and adsorption on several elements in Group I-B and VIII

Dehydrogenation of benzene on Pt(111) surface.

Pathways for the non-CO-involved oxidation of methanol on Pt(111).

A DFT study on electronic structures and catalysis of Ag12O6/Ag(111) for ethylene epoxidation

Sulfur-doped high-entropy LDH for highly efficient oxygen evolution reaction

预印本

Universal orbital-coupling rules for hydrogen-defect interactions in bcc metals

Unconventional behavior of gas molecules on Fe (1 1 1)