Influence of titanium on the hydrogen storage characteristics of magnesium hydride: a first principles investigation

被引：48

作者：

Song, Y

Guo, ZX

Yang, R

机构：

[1] Univ London Queen Mary Coll, Dept Mat, London E1 4NS, England

[2] Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China

来源：

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING | 2004年 / 365卷 / 1-2期

基金：

英国工程与自然科学研究理事会;

关键词：

first principles; hydrogen storage; magnesium hydride;

D O I：

10.1016/j.msea.2003.09.008

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

First principles calculations of MgH2 and MgH2-Ti were presented to investigate the influence of titanium on the properties of hydrogen sorption of magnesium hydrides. The heat of formation of MgH2-Ti was enhanced compared with that of MgH2. The bonding between magnesium and hydrogen was weakened, while a stronger interaction between titanium and hydrogen exists if titanium is in solution of the magnesium hydride. (C) 2003 Elsevier B.V. All rights reserved.

引用

收藏

页码：73 / 79

页数：7

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