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Ab initio molecular dynamics study of the hydrogen-deuterium exchange in bulk lithiumborohydride (LiBH4)
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2009 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 94, no 14Article in journal (Refereed) Published
Abstract [en]

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
Keyword [en]
ab initio calculations, boron compounds, diffusion, hydrogen storage, isotope exchanges, lithium compounds, molecular dynamics method, augmented-wave method, storage materials
URN: urn:nbn:se:kth:diva-18343DOI: 10.1063/1.3115032ISI: 000265083700016ScopusID: 2-s2.0-64349113196OAI: diva2:336389
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-01-14Bibliographically approved

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Ahuja, Rajeev
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