The role of vacancy, impurity, impurity–vacancy complex in the kinetics of LiNH2 complex hydrides: a first-principles study

doi:10.1088/1674-1056/20/3/038801

Abstract This paper studies first-principles plane-wave pseudopotential based on density functional theory of hydrogen vacancy, metal impurity, impurity–vacancy complex in LiNH₂, a promising material for hydrogen storage. It finds easy formation of H vacancy in the form of impurity–vacancy complex, and the rate-limiting step to the H diffusion. Based on the analysis of the density of states, it finds that the improvement of the dehydrogenating kinetics of LiNH₂ by Ti catalysts and Mg substitution is due to the weak bonding of N–H and the new system metal-like, which makes H atom diffuse easily. The mulliken overlap population analysis shows that H vacancy leads to the H local diffusion, whereas impurity–vacancy complexes result from H nonlocal diffusion, which plays a dominant role in the process of dehydrogenation reaction of LiNH₂.

Keywords: LiNH₂ first-principles calculation impurity–vacancy complexes dehydrogenating properties

Received: 31 May 2010
Revised: 11 October 2010
Accepted manuscript online:

PACS:	88.30R-
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: Project supported by the National High Technology Research and Development Program of China (Grant No. 2009AA05Z105), and the Natural Science Foundation of Liaoning Province of China (Grant No. 20102173).

Cite this article:

Liu Gui-Li(刘贵立), Zhang Guo-Ying(张国英), Zhang Hui(张辉), and Zhu Sheng-Long(朱圣龙) The role of vacancy, impurity, impurity–vacancy complex in the kinetics of LiNH₂ complex hydrides: a first-principles study 2011 Chin. Phys. B 20 038801

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The role of vacancy, impurity, impurity–vacancy complex in the kinetics of LiNH2 complex hydrides: a first-principles study

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The role of vacancy, impurity, impurity–vacancy complex in the kinetics of LiNH₂ complex hydrides: a first-principles study