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Volume 151, 2011
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Theoretical study of the vibrational properties of NaAlH4 with AlH3 vacancies

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Abstract

It has been suggested that the diffusion of AlH3 vacancies plays an essential role in the decomposition of NaAlH4, a prototypical material for hydrogen storage. We find from first-principles calculations that the AlH3 vacancy induces several isolated vibrational modes that are highly localized in the vacancy region with frequencies within the phonon gaps of pure NaAlH4 in both the α and γ phases. Thus, the proposed existence of AlH3 vacancies in the dehydrogenation reaction of NaAlH4 can be possibly confirmed with the experimental detection of these unique vibrational modes associated with the AlH3 vacancy.

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Article information


Submitted
10 Dec 2010
Accepted
17 Jan 2011
First published
17 May 2011

Faraday Discuss., 2011,151, 243-251
Article type
Paper

Theoretical study of the vibrational properties of NaAlH4 with AlH3 vacancies

F. Zhang, Y. Wang and M. Y. Chou, Faraday Discuss., 2011, 151, 243
DOI: 10.1039/C0FD00012D

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