Theoretical study of the vibrational properties of NaAlH(4) with AlH(3) vacancies

Citation:
Zhang, F, Wang Y, Chou MY.  2011.  Theoretical study of the vibrational properties of NaAlH(4) with AlH(3) vacancies. Faraday Discussions. 151:243-251.

Abstract:

It has been suggested that the diffusion of AlH(3) vacancies plays an essential role in the decomposition of NaAlH(4), a prototypical material for hydrogen storage. We find from first-principles calculations that the AlH(3) vacancy induces several isolated vibrational modes that are highly localized in the vacancy region with frequencies within the phonon gaps of pure NaAlH(4) in both the a and g phases. Thus, the proposed existence of AlH(3) vacancies in the dehydrogenation reaction of NaAlH(4) can be possibly confirmed with the experimental detection of these unique vibrational modes associated with the AlH(3) vacancy.

Notes:

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