| The role of vacancy,impurity,impurity-vacancy complex in the kinetics of LiNH2 complex hydrides:a first-principles study |
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| 作者姓名： | 刘贵立 张国英 张辉 朱圣龙 |
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| 作者单位： | College of Constructional Engineering,Shenyang University of Technology College of Physics Science and Technology,Shenyang Normal University State Key Laboratory for Corrosion and Protection,Institute of Metal Research,Chinese Academy of Sciences |
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| 基金项目： | Project supported by the National High Technology Research and Development Program of China (Grant No. 2009AA05Z105), and the Natural Science Foundation of Liaoning Province of China (Grant No. 20102173). |
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| 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.
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| 关 键 词： | LiNH 2 first-principles calculation impurity-vacancy complexes dehydrogenating properties |
| 收稿时间： | 2010-05-31 |
The role of vacancy, impurity, impurity–vacancy complex in the kinetics of LiNH2 complex hydrides: a first-principles study |
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| Liu Gui-Li,Zhang Guo-Ying,Zhang Hui and Zhu Sheng-Long.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):38801-038801. |
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| Authors: | Liu Gui-Li Zhang Guo-Ying Zhang Hui and Zhu Sheng-Long |
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| Institution: | College of Constructional Engineering, Shenyang University of Technology, Shenyang 110023, China;College of Physics Science and Technology, Shenyang Normal University, Shenyang 110034, China;College of Physics Science and Technology, Shenyang Normal University, Shenyang 110034, China;State Key Laboratory for Corrosion and Protection, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China |
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| Abstract: | 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. |
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| Keywords: | LiNH2 first-principles calculation impurity--vacancy complexes dehydrogenating properties |
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