Issue 22, 2011
From the journal:

Physical Chemistry Chemical Physics

Short range hydrogen diffusion in Na3AlH6

Michele Monteferrante,a   Sara Bonella*b  and  Giovanni Ciccotti†b  

* Corresponding authors

a Dipartimento di Fisica Università “La Sapienza”, P.le A. Moro 5, Roma, Italy
Fax: +39 0649 57697
Tel: +39 4969 4282

b Dipartimento di Fisica Università “La Sapienza” e CNISM Unit 1, P.le A. Moro 5, Roma, Italy
E-mail: sara.bonella@roma1.infn.it
Fax: +39 0649 57697
Tel: +39 4991 4208

Abstract

Ab initio free energy and rate calculations are performed to investigate two activated mobility processes observed, respectively, in neutron scattering and anelastic spectroscopy experiments on sodium alanates. The system is modeled as a Na3AlH6 crystal hosting one hydrogen vacancy. We identify the process observed vianeutron scattering with a positively charged hydrogen vacancy diffusing from the AlH2−5 to one of the AlH3−6groups. As for the anelastic spectroscopy experiments, our calculations negate the current hypothesis on the process, i.e. local rearrangement of the H vacancy around the pentacoordinated Al group.

Graphical abstract: Short range hydrogen diffusion in Na3AlH6

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Article information

DOI
https://doi.org/10.1039/C0CP02852E
Article type
Paper
Submitted
11 Dec 2010
Accepted
04 Mar 2011
First published
11 Apr 2011

Phys. Chem. Chem. Phys., 2011,13, 10546-10555

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Short range hydrogen diffusion in Na3AlH6

M. Monteferrante, S. Bonella and G. Ciccotti, Phys. Chem. Chem. Phys., 2011, 13, 10546 DOI: 10.1039/C0CP02852E

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