First-principles study of hydrogen storage in non-stoichiometric TiCx

被引：43

作者：

Ding, Haimin ^{[1
]}

Fan, Xiaoliang ^{[1
]}

Li, Chunyan ^{[1
]}

Liu, Xiangfa ^{[2
]}

Jiang, Dong ^{[3
]}

Wang, Chunyang ^{[3
]}

机构：

[1] N China Elect Power Univ, Dept Mech Engn, Baoding 071003, Peoples R China

[2] Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Jinan 250061, Peoples R China

[3] Shandong Shanda Wit Sci & Technol Co Ltd, Jinan 250061, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2013年 / 551卷

关键词：

Hydrogen storage; First-principles calculation; TiC; PHASE;

D O I：

10.1016/j.jallcom.2012.10.067

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：

In this work, the first principles calculation has been performed to study the hydrogen storage in non-stoichiometric TiCx. It is found that hydrogen absorption in stoichiometric TiC is energetically unfavorable, while it is favorable in non-stoichiometric TiCx. This indicates that the existence of carbon vacancies is essential for hydrogenation storage in TiCx. At the same time, multiple hydrogen occupancy of the vacancy has been confirmed and it is calculated that as many as four hydrogen atoms can be trapped by a carbon vacancy. These absorbed hydrogen atoms tend to uniformly distribute around the vacancy. However, it is also found that the diffusion of hydrogen atoms in TiCx is difficult, especially in TiCx with high x. (C) 2012 Elsevier B. V. All rights reserved.

引用

页码：67 / 71

页数：5