Activating inert basal plane of MoS2 for H2O dissociation and HER via formation of vacancy defects: A DFT study - Details

author：

Ye, Kongqiang (Ye, Kongqiang.) ^[1] | Li, Minglin (Li, Minglin.) ^[2] (Scholars：李明林) | Luo, Jing (Luo, Jing.) ^[3] | Wu, Bo (Wu, Bo.) ^[4] (Scholars：吴波) | Lai, Lianfeng (Lai, Lianfeng.) ^[5]

Indexed by：

EI Scopus

Abstract：

The　molybdenum　disulfide　(MoS2),　as　a　promising　and　nonprecious　catalyst,　has　attracted　growing　interest　towards　the　hydrogen　production,　especially　the　dissociation　of　water　and　the　hydrogen　evolution　reaction　(HER).　However,　the　known　active　sites　are　limited　to　edges　and　one　primitive　cell　missing　vacancies.　Herein,　the　potential　catalytic　activities　of　five　types　of　vacancies　in　the　inert　basal　plane　of　MoS2　are　investigated　by　using　first-principle　density　functional　theory　(DFT)　calculations.　two　types　of　vacancies　(VMo　and　VMoS2)　are　found　to　have　the　promising　catalytic　activities　for　the　splitting　of　H2O　and　have　the　comparable　or　even　better　catalytic　activities　for　the　HER,　in　compared　with　the　precious　platinum.　Our　theoretical　works　suggest　that　formation　of　the　specified　vacancy　defects　on　the　inert　basal　plane　will　enhance　the　catalytic　activities　of　MoS2　for　the　dissociation　of　H2O　and　the　HER,　which　improves　the　efficiency　of　hydrogen　production.　©　2019　IEEE.

Keyword：

Binary alloys Catalyst activity Defects Density functional theory Dissociation Hydrogen production Layered semiconductors Molybdenum compounds Nanotechnology Sulfur compounds

Community：

[ 1 ] [Ye, Kongqiang]College of Mechanical Engineering and Automation, Fuzhou University, Fuzhou; 350108, China
[ 2 ] [Li, Minglin]College of Mechanical Engineering and Automation, Fuzhou University, Fuzhou; 350108, China
[ 3 ] [Li, Minglin]Fujian Key Laboratory of Medical Instrumentation and Pharmaceutical Technology, Fuzhou University, Fuzhou, Fujian; 350108, China
[ 4 ] [Luo, Jing]Xiamen Tungsten CO., LTD, Xiamen; 361006, China
[ 5 ] [Wu, Bo]College of Materials Science and Engineering, Fuzhou University, Fuzhou; 350108, China
[ 6 ] [Lai, Lianfeng]College of Information and Mechanical and Electrical Engineering, Ningde Normal University, Ningde; 352100, China

Reprint 's Address：

李明林
[li, minglin]college of mechanical engineering and automation, fuzhou university, fuzhou; 350108, china;;[li, minglin]fujian key laboratory of medical instrumentation and pharmaceutical technology, fuzhou university, fuzhou, fujian; 350108, china

Email：

liminglin@fzu.edu.cn

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