Journal
APPLIED PHYSICS LETTERS
Volume 93, Issue 25, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3046737
Keywords
ab initio calculations; diffusion; hydrogen storage; interstitials; magnesium compounds; sodium compounds; vacancies (crystal)
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Funding
- DOE-BES Hydrogen Fuels Initiative
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The transport properties of hydrogen in metal hydrides are crucial to the kinetics of H-2 storage in these materials. We use first principles calculations to identify the defects that are relevant for H transport in MgH2 and NaMgH3. In both materials, the physically relevant defects are charged and H diffusion is dominated by mobility of negatively charged interstitial H. Moreover, the diffusion of these species occurs via concerted interstitialcy mechanisms with low energy barriers. Our results indicate that any examination of H diffusion in light metal hydrides must consider the concerted diffusion of charged defects.
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