Ab initio molecular dynamics study of the hydrogen diffusion in sodium and lithium hydrides

作者：Ramzan M^*; Ahuja R

来源：Journal of Applied Physics, 2009, 106(1): 016104.

DOI：10.1063/1.3159896

• ab initio calculations
• density functional theory
• deuterium
• hydrogen
• hydrogen storage
• lithium compounds
• molecular dynamics method
• self-diffusion
• sodium compounds

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.

• 出版日期2009-7-1