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Ca(AlH₄)₂, CaAlH₅, and CaH₂+6LiBH₄: Calculated dehydrogenation enthalpy, including zero point energy, and the structure of the phonon spectra

Marashdeh, Ali; Frankcombe, Terry J.


The dehydrogenation enthalpies of Ca(AlH₄)₂, CaAlH₅, and CaH₂+6LiBH₄ have been calculated using density functional theory calculations at the generalized gradient approximation level. Harmonic phonon zero point energy (ZPE) corrections have been included using Parlinski's direct method. The dehydrogenation of Ca(AlH₄)₂ is exothermic, indicating a metastable hydride. Calculations for CaAlH₅ including ZPE effects indicate that it is not stable enough for a hydrogen storage system operating near...[Show more]

CollectionsANU Research Publications
Date published: 2008-06-17
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2937917


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