The role of vacancy, impurity, impurity-vacancy complex in the kinetics of LiNH(2) complex hydrides: a first-principles study
文献类型：期刊论文
| 作者 | G. L. Liu ; G. Y. Zhang ; H. Zhang ; S. L. Zhu |
| 刊名 | Chinese Physics B
 |
| 出版日期 | 2011 |
| 卷号 | 20期号:3 |
| 关键词 | LiNH(2) first-principles calculation impurity-vacancy complexes dehydrogenating properties hydrogen storage nitrides |
| ISSN号 | 1674-1056 |
| 中文摘要 | This paper studies first-principles plane-wave pseudopotential based on density functional theory of hydrogen vacancy, metal impurity, impurity vacancy complex in 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). |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30518]  |
| 专题 | 金属研究所_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). |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。