人工晶体学报2025，Vol.54Issue(6)：1034-1041,8.DOI:10.16553/j.cnki.issn1000-985x.2025.0020
通过缺陷和应变工程控制Janus MoSSe的析氢反应
Controlling Hydrogen Evolution Reaction of Janus MoSSe by Defect and Strain Engineering
摘要
Abstract
Janus transition metal dichalcogenides(TMDs)exhibit exceptional electronic,optical,and catalytic properties due to their unique asymmetric structure,showing broad application prospects in fields such as nanocatalysis and thermoelectrics.This study employs first-principles calculations to systematically investigate the stability and hydrogen evolution reaction(HER)performance of monolayer Janus MoSSe with typical vacancy defects.The results demonstrate that the Gibbs free energy of monolayer Janus MoSSe during the HER process is significantly reduced to approximately 0.5 eV,markedly lower than that of pristine MoSSe and conventional MoS₂ monolayers.Further research reveals that the introduction of external strain can effectively modulate the HER performance of defective Janus MoSSe.The performance enhancement is primarily attributed to the adaptive release of concentrated strain by dangling bonds in the defect regions,resulting in a notable tunable mode.This study elucidates the underlying mechanism of strain engineering in improving the HER performance of MoSSe,providing a theoretical foundation for the optimized design of efficient HER catalysts based on defective Janus TMDs.关键词
过渡金属二硫族化合物/第一性原理/析氢反应/吉布斯自由能/应变工程/缺陷结构Key words
transition metal dichalcogenide(TMD)/first-principle/hydrogen evolution reaction(HER)/Gibbs free energy/strain engineering/defective structure分类
数理科学引用本文复制引用
刘劲松,沈露,任龙军,黄希忠..通过缺陷和应变工程控制Janus MoSSe的析氢反应[J].人工晶体学报,2025,54(6):1034-1041,8.基金项目
安徽省高校自然科学研究重点项目(2023AH052486,2023AH052494) （2023AH052486,2023AH052494）
福建省职业教育研究项目(ZB2023037) （ZB2023037）
