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The role of vacancy, impurity, impurity-vacancy complex in the kinetics of LiNH2 complex hydrides: a first-principles study
Liu Gui-Li1; Zhang Guo-Ying2; Zhang Hui2; Zhu Sheng-Long3
Corresponding AuthorLiu Gui-Li(Liuguili@sina.com)
2011-03-01
Source PublicationCHINESE PHYSICS B
ISSN1674-1056
Volume20Issue:3Pages:6
AbstractThis 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.
KeywordLiNH2 first-principles calculation impurity-vacancy complexes dehydrogenating properties
Funding OrganizationNational High Technology Research and Development Program of China ; Natural Science Foundation of Liaoning Province of China
DOI10.1088/1674-1056/20/3/038801
Indexed BySCI
Language英语
Funding ProjectNational High Technology Research and Development Program of China[2009AA05Z105] ; Natural Science Foundation of Liaoning Province of China[20102173]
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000289939700083
PublisherIOP PUBLISHING LTD
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/105790
Collection中国科学院金属研究所
Corresponding AuthorLiu Gui-Li
Affiliation1.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
Recommended Citation
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.
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