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Ab initio molecular dynamics study of the hydrogen diffusion in sodium and lithium hydrides
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (Condensed Matter Theory Grp)
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (Condensed Matter Theory Grp)
2009 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 106, no 1, 016104- p.Article in journal (Refereed) Published
Abstract [en]

Light weight complex metal hydrides, sodium hydride (NaH), and lithium hydride (LiH) are the last step materials during hydrogen release process of alanates and borates, which are promising candidates for hydrogen storage. We report ab initio molecular dynamics (MD) calculations based on density functional theory to study the hydrogen-deuterium exchange in NaH and LiH. We predict the single hydrogen-deuterium exchange in NaH and LiH and calculate the self-diffusion constants, << D >>(NaH)approximate to 1.46x10(-9) m(2) s(-1) of deuterium in NaH at 420 K and << D >>(LiH)approximate to 1.49x10(-9) m(2) s(-1) of deuterium in LiH at 550 K, which are in good agreement with the experimental values.

Place, publisher, year, edition, pages
2009. Vol. 106, no 1, 016104- p.
Keyword [en]
ab initio calculations, density functional theory, deuterium, hydrogen, hydrogen storage, lithium compounds, molecular dynamics method, self-diffusion, sodium compounds
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-128361DOI: 10.1063/1.3159896ISI: 000268065000145OAI: oai:DiVA.org:uu-128361DiVA: diva2:331390
Available from: 2010-07-22 Created: 2010-07-20 Last updated: 2010-07-22Bibliographically approved

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