Thermochemistry and crystal structures of lithium, sodium and potassium alanates as determined by ab initio simulations

被引：36

作者：

Chung, SC ^{[1
]}

Morioka, H ^{[1
]}

机构：

[1] Sony Corp, Mat Labs, Yokohama, Kanagawa 2400036, Japan

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2004年 / 372卷 / 1-2期

关键词：

hydrogen storage materials; crystal structure and symmetry; electronic structure; alkaline metal alanates;

D O I：

10.1016/j.jallcom.2003.09.130

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：

Crystal structures and reaction energies of lithium, sodium and potassium alanates are studied. By using a simulated annealing procedure we are able to pin down until recently unknown crystal structures for Li3AlH6 and KAlH4. The calculated enthalpy changes for the decomposition of the alanates agree well with that of the experiments. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：92 / 96

页数：5

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