太原理工大学学报2017，Vol.48Issue(4)：570-575,6.DOI:10.16355/j.cnki.issn1007-9432tyut.2017.04.010
应力对MoS2纳米带催化析氢活性的影响
Influence of Stress on the Activity for Hydrogen Evolution Reaction over MoS2 Nanoribbons
摘要
Abstract
The first-principles method based on density functional theory (DFT) was adopted to investigate the influence of stress on the geometry structure,catalytic activity and electronic properties of MoS2 nanoribbons for hydrogen evolution reaction (HER) systematically.The results show that the catalytic HER activity of MoS2 nanoribbons can be improved within a certain compressive stress range,while the tensile stress produces negative effects on the HER activity.MoS2 nanoribbons have the highest HER activity when the strain reaches-13％.The overlap of the electronic states of S atom and H atom around-0.2～0.3 eV near the Fermi level is beneficial to the catalytic HER activity of MoS2 nanoribbons when MoS2 nanoribbons suffer strain.关键词
MoS2纳米带/应力/析氢反应/催化活性/电子性质Key words
MoS2 nanoribbon/stress/hydrogen evolution reaction/catalytic activity/electronic property分类
数理科学引用本文复制引用
刘丽丽,李秀燕,徐利春,刘瑞萍,杨致..应力对MoS2纳米带催化析氢活性的影响[J].太原理工大学学报,2017,48(4):570-575,6.基金项目
国家自然科学基金资助项目:体心立方金属中螺位错运动机理的温度效应理论研究(51401142) （51401142）
山西省自然科学基金资助项目:应力调控MoS2/Au金属界面特性的理论研究(2015021027) （2015021027）
校青年科学基金资助项目:面向纳米器件应用的单层二硫化钼电学性能优化研究(2013Z032) （2013Z032）
