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Ab initio molecular dynamics study of the hydrogen diffusion in sodium and lithium hydrides
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2009 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 106, no 1Article 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
Keyword [en]
ab initio calculations, density functional theory, deuterium, hydrogen, hydrogen storage, lithium compounds, molecular dynamics method, self-diffusion, sodium compounds, augmented-wave method, deuterium exchange, storage materials, decomposition, pressure
URN: urn:nbn:se:kth:diva-18611DOI: 10.1063/1.3159896ISI: 000268065000145ScopusID: 2-s2.0-67650760329OAI: diva2:336658
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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