Flexoelectricity enhanced water splitting and hydrogen evolution reaction on grain boundaries of monolayer transition metal dichalcogenides

作     者：Mingjie Pu Dong Wang Zhuhua Zhang Yufeng Guo Wanlin Guo Mingjie Pu;Dong Wang;Zhuhua Zhang;Yufeng Guo;Wanlin Guo

作者机构：State Key Laboratory of Mechanics and Control of Mechanical Structures and MOE Key Laboratory for Intelligent Nano Materials and DevicesCollege of Aerospace EngineeringNanjing University of Aeronautics and AstronauticsNanjing 210016China 

出 版 物：《Nano Research》 (纳米研究（英文版）)

年 卷 期：2022年第15卷第2期

页      面：978-984页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：supported by the National Natural Science Foundation of China(Nos.11972186,11890674,and 51921003) the Fundamental Research Funds for the Central Universities(No.NE2019001)of China a Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions 

主　　题：flexoelectricity transition metal dichalcogenides grain boundaries water splitting hydrogen evolution reaction 

摘      要：Our extensive first-principles calculations reveal that the chemical activities of monolayer transition metal dichalcogenides(TMDs)MX_(2)(M=Mo or W,and X=Te,Se,or S)for water splitting and hydrogen evolution are modified and promoted on their grain boundaries(GBs)when in-plane tensile loadings are *** with monolayer TMDs without GBs,the flexoelectricity induced by nonuniform deformation and strain gradient significantly enhances the charge polarizations of X and M atoms at the GB sites of monolayer TMDs,which facilitates the dissociation of water molecules on the GB sites and reduces the reaction barrier of hydrogen evolution *** energy barriers of splitting water molecules and hydrogen adsorption free energies on the GB sites decrease with increasing the flexoelectric *** results highlight an attractive way of utilizing the flexoelectric effect of GB-containing TMDs to improve their surface catalytic capability for hydrogen generation.