The role of vacancy, impurity, impurity-vacancy complex in the kinetics of LiNH2 complex hydrides: a first-principles study
文献类型：期刊论文
| 作者 | Liu Gui-Li1; Zhang Guo-Ying2; Zhang Hui2; Zhu Sheng-Long3 |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2011-03-01 |
| 卷号 | 20期号:3页码:6 |
| 关键词 | LiNH2 first-principles calculation impurity-vacancy complexes dehydrogenating properties |
| ISSN号 | 1674-1056 |
| DOI | 10.1088/1674-1056/20/3/038801 |
| 通讯作者 | Liu Gui-Li(Liuguili@sina.com) |
| 英文摘要 | 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. |
| 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 |
| 语种 | 英语 |
| WOS记录号 | WOS:000289939700083 |
| 出版者 | IOP PUBLISHING LTD |
| 资助机构 | National High Technology Research and Development Program of China ; Natural Science Foundation of Liaoning Province of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/105789]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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