物理化学学报2017，Vol.33Issue(10)：2022-2028,7.DOI:10.3866/PKU.WHXB201705174
二维M2XO2-2x(OH)2x(M=Ti,V;X=C,N)析氢催化活性的第一性原理研究
First-Principles Study of Hydrogen Evolution Activity for Two-Dimensional M2XO2-2x(OH)2x (M =Ti, V;X =C, N)
摘要
Abstract
MXene is a new group of electrocatalysts for two-dimensional hydrogen evolution reaction (HER).Its surfaces are often covered by hydrophilic O and OH mixed groups.To find the effect of the O and OH mixed groups on HER,we studied the HER activity for M2XO2-2x(OH)2x (M =Ti,V;X =C,N) by first-principle calculations.Results indicate that HER activity is closely related to OH-occupied coverage (x).For Ti2CO2-2x(OH)2x,excellent HER activity could be maintained when the OH-occupied coverage was not larger than 1/3.For Tl2NO2-2x(OH)2x,V2CO2-2x(OH)2x,and V2NO2 2x(OH)2x,high HER activity was obtained when OH-occupied coverage reached 4/9,1/3,and 5/9,respectively.Next,we analyzed the charge-transfer density and found that the charges on the oxygen groups were strongly affected by the OH-occupied coverage.Finally,we revealed the variation of HER activity that oxidizability of O groups is weakened with increasing OH-occupied coverage.In this paper,we propose a new method to obtain the optimal HER activity for M2XO2 2x(OH)2x by adjusting the OH-occupied coverage of the surfaces,which is useful in industrial hydrogen production.关键词
二维材料/MXene/第一性原理/析氢催化/吸附Key words
Two-dimensional material/MXene/First-principle method/Hydrogen evolution reaction/Adsorption分类
化学化工引用本文复制引用
张绍政,刘佳,谢艳,陆银稷,李林,吕亮,杨建辉,韦世豪..二维M2XO2-2x(OH)2x(M=Ti,V;X=C,N)析氢催化活性的第一性原理研究[J].物理化学学报,2017,33(10):2022-2028,7.基金项目
The project was supported by the National Natural Science Foundation of China (51502154,21271116,21476127,u1607119) and the Young Academic Leading Training Plan,Quzhou University,China (XNZQN201517).国家自然科学基金(51502154,21271116,21476127,u1607119)和衢州学院青年学术骨干培养计划(XNZQN201517)资助项目 （51502154,21271116,21476127,u1607119）
