Enhancing hydrogen evolution on the basal plane of transition metal dichacolgenide van der Waals heterostructures

作     者：Faling Ling Wei Kang Huirong Jing Wen Zeng Yankun Chen Xiaoqing Liu Yixin Zhang Lin Qi Liang Fang Miao Zhou 

作者机构：Key Laboratory of Optoelectronic Technology and System of Ministry of EducationCollege of Optoelectronic EngineeringChongqing UniversityChongqing 400044P.R.China College of PhysicsChongqing UniversityChongqing 400044P.R.China 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2019年第5卷第1期

页      面：983-989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：This work was supported by the National Natural Science Foundation of China(11674042) the Science Challenge Project(TZ2018004) the Fundamental Research Funds for the Central Universities(106112016CDJXY120001) the Thousand Youth Talents Program of China 

主　　题：reaction. transition sulfur 

摘      要：Recent years have seen a surge in the use of low-dimensional transition metal dichacolgenides,such as MoS_(2),as catalysts for the electrochemical hydrogen evolution *** particular,sulfur vacancies in MoS_(2)can activate the inert basal plane,but that requires an unrealistically high defect concentration(~9%)to achieve optimal *** this work,we demonstrate by firstprinciples calculations that assembling van der Waals heterostructures can enhance the catalytic activity of MoS_(2)with low concentrations of sulfur *** integrate MoS_(2)with various two-dimensional nanostructures,including graphene,h-BN,phosphorene,transition metal dichacolgenides,MXenes,and their derivatives,aiming to fine-tune the free energy of atomic hydrogen ***,an optimal free energy can be achieved for a low sulfur vacancy concentration of~2.5%in the MoS_(2)/MXene-OH heterostructure,as well as high porosity and *** results demonstrate the potential of combining two-dimensional van der Waals assembly with defect engineering for efficient hydrogen production.