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

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
423
Identifiers
DOI: 10.1016/j.cplett.2006.03.058

Abstract

Abstract The enthalpies of dehydrogenation of the potential hydrogen storage material LiAlH 4 and its deuterated counterpart, LiAlD 4, 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 LiAlH 4, the decomposition of LiAlD 4 is still exothermic and spontaneous at low temperatures. The results indicate that LiD should start forming in a sample of Li 3AlD 6 above 175 K, 17 K higher than the decomposition temperature of Li 3AlH 6.

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