Ab initio molecular dynamics study of the hydrogen-deuterium exchange in bulk lithiumborohydride (LiBH4)
2009 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 94, no 14, 141903- p.Article in journal (Refereed) Published
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).
Place, publisher, year, edition, pages
2009. Vol. 94, no 14, 141903- p.
ab initio calculations, boron compounds, diffusion, hydrogen storage, isotope exchanges, lithium compounds, molecular dynamics method
IdentifiersURN: urn:nbn:se:uu:diva-129123DOI: 10.1063/1.3115032ISI: 000265083700016OAI: oai:DiVA.org:uu-129123DiVA: diva2:337689