TITLE

Ab initio molecular dynamics study of the hydrogen-deuterium exchange in bulk lithiumborohydride (LiBH4)

AUTHOR(S)
Ramzan, M.; Ahuja, R.
PUB. DATE
April 2009
SOURCE
Applied Physics Letters;4/6/2009, Vol. 94 Issue 14, p141903
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
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 of deuterium in LiBH4 is around 1.42×10-8 m2 s-1.
ACCESSION #
37580359

 

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