Prediction of Strain Effect on Hydrogen Evolution Reaction on VMO-SLMOS2 - Details

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Abstract：

The　catalytic　activity　for　the　hydrogen　evolution　reaction　(HER),　as　well　as　the　structural　and　electronic　properties,　of　monolayer　MoS2　with　single　Mo　vacancies　(VMo-SLMoS2)　under　different　strains　were　investigated　by　first-principles　density　functional　theory　(DFT)　for　the　first　time.　We　found　that　the　HER　catalytic　activity　of　VMo-SLMoS2　can　be　optimized　using　biaxial　compressive　strain.　A　4.5%　biaxial　compressive　strain　can　be　used　to　reduce　ΔGH　to　be　only　-0.03　eV　and　-0.04　eV　at　the　active　sites.　Our　results　suggest　a　new　way　for　the　applications　of　SLMoS2　in　the　optimization　of　hydrogen　evolution　performance　with　point　defects.　©　2019　IEEE.

Keyword：

Catalyst activity Density functional theory Electronic properties Hydrogen Hydrogen evolution reaction Layered semiconductors Molybdenum compounds Nanotechnology Point defects Strain

Community：

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

Reprint 's Address：

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

Email：

liminglin@fzu.edu.cn

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