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

IMR OpenIR

	The role of vacancy, impurity, impurity-vacancy complex in the kinetics of LiNH2 complex hydrides: a first-principles study
	Liu Gui-Li 1; Zhang Guo-Ying 2; Zhang Hui 2; Zhu Sheng-Long 3
通讯作者	Liu Gui-Li(Liuguili@sina.com)
	2011-03-01
发表期刊	CHINESE PHYSICS B
ISSN	1674-1056
卷号	20 期号:3 页码:6
摘要	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.
关键词	LiNH2 first-principles calculation impurity-vacancy complexes dehydrogenating properties
资助者	National High Technology Research and Development Program of China ; Natural Science Foundation of Liaoning Province of China
DOI	10.1088/1674-1056/20/3/038801
收录类别	SCI
语种	英语
资助项目	National High Technology Research and Development Program of China[2009AA05Z105] ; Natural Science Foundation of Liaoning Province of China[20102173]
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000289939700083
出版者	IOP PUBLISHING LTD
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/105790
专题	中国科学院金属研究所
通讯作者	Liu Gui-Li
作者单位	1.Shenyang Univ Technol, Coll Construct Engn, Shenyang 110023, Peoples R China 2.Shenyang Normal Univ, Coll Phys Sci & Technol, Shenyang 110034, Peoples R China 3.Chinese Acad Sci, State Key Lab Corros & Protect, Inst Met Res, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Liu Gui-Li,Zhang Guo-Ying,Zhang Hui,et al. The role of vacancy, impurity, impurity-vacancy complex in the kinetics of LiNH2 complex hydrides: a first-principles study[J]. CHINESE PHYSICS B,2011,20(3):6.
APA	Liu Gui-Li,Zhang Guo-Ying,Zhang Hui,&Zhu Sheng-Long.(2011).The role of vacancy, impurity, impurity-vacancy complex in the kinetics of LiNH2 complex hydrides: a first-principles study.CHINESE PHYSICS B,20(3),6.
MLA	Liu Gui-Li,et al."The role of vacancy, impurity, impurity-vacancy complex in the kinetics of LiNH2 complex hydrides: a first-principles study".CHINESE PHYSICS B 20.3(2011):6.