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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.

dc.contributor.authorFrankcombe, Terry
dc.contributor.authorKroes, G
dc.date.accessioned2015-12-10T22:35:55Z
dc.identifier.issn0009-2614
dc.identifier.urihttp://hdl.handle.net/1885/56477
dc.description.abstractThe 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.
dc.publisherElsevier
dc.sourceChemical Physics Letters
dc.subjectKeywords: 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
dc.titleThe H-D isotope effect in the stability of lithium alanate
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume423
dc.date.issued2006
local.identifier.absfor030602 - Chemical Thermodynamics and Energetics
local.identifier.ariespublicationu4005981xPUB364
local.type.statusPublished Version
local.contributor.affiliationFrankcombe, Terry, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationKroes, G, Leiden University
local.description.embargo2037-12-31
local.bibliographicCitation.issue1-3
local.bibliographicCitation.startpage102
local.bibliographicCitation.lastpage105
local.identifier.doi10.1016/j.cplett.2006.03.058
dc.date.updated2015-12-09T10:32:01Z
local.identifier.scopusID2-s2.0-33646173381
CollectionsANU Research Publications

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