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

Date

Authors

Frankcombe, Terry

Kroes, G

Publisher

Elsevier

Abstract

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.

Keywords

Keywords: Decomposition; Dehydrogenation; Enthalpy; Harmonic analysis; Isotopes; Probability density function; Temperature distribution; Decomposition temperature; Harmonic phonon analysis; Hydrogen storage material; Isotope effect; Lithium alanate; Lithium compoun

URI

http://hdl.handle.net/1885/56477

Collections

ANU Research Publications

Source

Chemical Physics Letters

Type

Journal article

DOI

10.1016/j.cplett.2006.03.058

Restricted until

2037-12-31

Downloads

File

Description

01_Frankcombe_The_H-D_isotope_effect_in_the_2006.pdf (211.05 KB)