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Short range hydrogen diffusion in Na3AlH6.

Authors
  • Monteferrante, Michele
  • Bonella, Sara
  • Ciccotti, Giovanni
Type
Published Article
Journal
Physical Chemistry Chemical Physics
Publisher
The Royal Society of Chemistry
Publication Date
Jun 14, 2011
Volume
13
Issue
22
Pages
10546–10555
Identifiers
DOI: 10.1039/c0cp02852e
PMID: 21479327
Source
Medline
License
Unknown

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 Na(3)AlH(6) crystal hosting one hydrogen vacancy. We identify the process observed via neutron scattering with a positively charged hydrogen vacancy diffusing from the AlH to one of the AlH groups. 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.

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