中国物理B ›› 2011, Vol. 20 ›› Issue (3): 38801-038801.doi: 10.1088/1674-1056/20/3/038801
• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇 下一篇
刘贵立1, 张国英2, 张辉2, 朱圣龙3
Liu Gui-Li(刘贵立)a)† , Zhang Guo-Ying(张国英)b), Zhang Hui(张辉)b), and Zhu Sheng-Long(朱圣龙)c)
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.
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