Journal
JOURNAL OF APPLIED PHYSICS
Volume 106, Issue 1, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3159896
Keywords
ab initio calculations; density functional theory; deuterium; hydrogen; hydrogen storage; lithium compounds; molecular dynamics method; self-diffusion; sodium compounds
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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.
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