The role of vacancy, impurity, impurity-vacancy complex in the kinetics of LiNH(2) complex hydrides: a first-principles study

IMR OpenIR

	The role of vacancy, impurity, impurity-vacancy complex in the kinetics of LiNH(2) complex hydrides: a first-principles study
	G. L. Liu; G. Y. Zhang; H. Zhang; S. L. Zhu
	2011
发表期刊	Chinese Physics B
ISSN	1674-1056
卷号	20 期号:3
摘要	This paper studies first-principles plane-wave pseudopotential based on density functional theory of hydrogen vacancy, metal impurity, impurity vacancy complex in LiNH(2), 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 LiNH(2) 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 LiNH(2).
部门归属	[liu gui-li] shenyang univ technol, coll construct engn, shenyang 110023, peoples r china. [zhang guo-ying; zhang hui] shenyang normal univ, coll phys sci & technol, shenyang 110034, peoples r china. [zhu sheng-long] chinese acad sci, state key lab corros & protect, inst met res, shenyang 110016, peoples r china.;liu, gl (reprint author), shenyang univ technol, coll construct engn, shenyang 110023, peoples r china;liuguili@sina.com
关键词	Linh(2) First-principles Calculation Impurity-vacancy Complexes Dehydrogenating Properties Hydrogen Storage Nitrides
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30518
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	G. L. Liu,G. Y. Zhang,H. Zhang,et al. The role of vacancy, impurity, impurity-vacancy complex in the kinetics of LiNH(2) complex hydrides: a first-principles study[J]. Chinese Physics B,2011,20(3).
APA	G. L. Liu,G. Y. Zhang,H. Zhang,&S. L. Zhu.(2011).The role of vacancy, impurity, impurity-vacancy complex in the kinetics of LiNH(2) complex hydrides: a first-principles study.Chinese Physics B,20(3).
MLA	G. L. Liu,et al."The role of vacancy, impurity, impurity-vacancy complex in the kinetics of LiNH(2) complex hydrides: a first-principles study".Chinese Physics B 20.3(2011).