The H-D isotope effect in the stability of lithium alanate

被引：20

作者：

Frankcombe, Terry J. ^{[1
]}

Kroes, Geert-Jan ^{[1
]}

机构：

[1] Leiden Univ, Leiden Inst Chem, Gorlaeus Labs, NL-2300 RA Leiden, Netherlands

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 423卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2006.03.058

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：

The enthalpies of dehydrogenation of the potential hydrogen storage material LiAlH4 and its deuterated counterpart, LiAlD4, have been calculated using density functional theory at the generalised gradient approximation level and harmonic phonon analysis. While the deuterated structure is predicted to be more stable than LiAlH4, the decomposition of LiAlD4 is still exothermic and spontaneous at low temperatures. The results indicate that LiD should start forming in a sample of Li3AlD6 above 175 K, 17 K higher than the decomposition temperature of Li3AlH6. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：102 / 105

页数：4

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