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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