Journal
APPLIED PHYSICS LETTERS
Volume 94, Issue 14, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3115032
Keywords
ab initio calculations; boron compounds; diffusion; hydrogen storage; isotope exchanges; lithium compounds; molecular dynamics method
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Funding
- STINT
- VR
- Futura
- Wenner-Gren Stiftelserna
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The hydrogen storage is still a challenge for mobile applications. The diffusion of hydrogen in solids is considered as a general model system but there is limited knowledge available for the dynamics of hydrogen in complex hydrides. In this letter, we present a systematic approach to study the hydrogen-deuterium exchange in bulk LiBH4 based on ab initio molecular dynamics. Our results predict the single hydrogen (deuterium) exchange in LiBH4, which supports the experimental results. The self-diffusion constant < D > of deuterium in LiBH4 is around 1.42x10(-8) m(2) s(-1).
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