First-principles calculation of hydrogen adsorption and diffusion on Mn-doped Mg2Ni (010) surfaces

被引：21
|
作者：
Zhang, Ziying [1 ]
Jin, Jiarui [1 ]
Zhang, Huizhen [2 ]
Qi, Xiaoxiao [1 ]
Bian, Yang [1 ]
Zhao, Hui [1 ]
机构：
[1] Shanghai Univ Engn Sci, Sch Mat Engn, Shanghai 201620, Peoples R China
[2] Univ Shanghai Sci & Technol, Sch Management, Shanghai 200093, Peoples R China
来源：
APPLIED SURFACE SCIENCE | 2017年 / 425卷
基金：
中国国家自然科学基金; 高等学校博士学科点专项科研基金;
关键词：
Mg2Ni alloy; Density functional theory; Hydrogen adsorption; Hydrogen storage capacities; DENSITY-FUNCTIONAL THEORY; STORAGE PROPERTIES; DECORATED GRAPHENE; ALLOYS; DESORPTION; NI; TI; DISSOCIATION; ABSORPTION; PRINCIPLES;
D O I：
10.1016/j.apsusc.2017.07.006
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Effects of Mn doping on the hydrogen adsorption and diffusion on the Mg2Ni (010) surface are studied using first-principles density functional theory. The results show that the Mg2Ni (010) surface becomes more uneven and the thermodynamical stability of Mg2Ni (010) system is lowered after Mn doping. Analysis of the hydrogen adsorption energies on the pure and Mn-doped Mg2Ni (010) surfaces shows that Mn-doped Mg2Ni (010) surface has more sites for hydrogen to adsorb stably. Further calculation of the hydrogen diffusion indicates that the substitution of Mg with Mn lowers the energy barrier for hydrogen to diffuse from the (010) surface to the subsurface. (C) 2017 Published by Elsevier B.V.
引用
收藏
页码：148 / 155
页数：8
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