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

Frankcombe, Terry; Kroes, G

Description

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.

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
URI: http://hdl.handle.net/1885/56477
Source: Chemical Physics Letters
DOI: 10.1016/j.cplett.2006.03.058

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