Electronic Structure of Hydrogen Storage Compounds, LaNi5 and Its Micro-Hydrogenated Compounds
来源期刊：JOURNAL OF RARE EARTHS2005年第4期
论文作者：WANG Xinlin ZHANG Yanghuan Zhao Dongliang Lin Yufang
Key words：hydrogen storage alloy; LaNi5; first principles; rare earths;
Abstract: The electronic structures of LaNi5 hydrogen storage alloys and its micro-hydrogenated compounds with two hydrogen atoms in the center of two octahedral interstices and two tetrahedral interstices, were investigated by the first principles discrete variational method(DVM). The results of density of states and the difference of charge distribution clearly show that the s electrons of H mainly interact with the s electrons of hydride-non-forming element Ni, despite there being a larger affinity of La for hydrogen than that of Ni in pure metal-hydrogen system. From the cohesive energy of systems, we also found two systems have almost same stability with occupation of H atoms.
WANG Xinlin1，ZHANG Yanghuan1，Zhao Dongliang1，Lin Yufang1
(1.Central Iron and Steel Research Institute, Beijing 100081, China)
Abstract:The electronic structures of LaNi5 hydrogen storage alloys and its micro-hydrogenated compounds with two hydrogen atoms in the center of two octahedral interstices and two tetrahedral interstices, were investigated by the first principles discrete variational method(DVM). The results of density of states and the difference of charge distribution clearly show that the s electrons of H mainly interact with the s electrons of hydride-non-forming element Ni, despite there being a larger affinity of La for hydrogen than that of Ni in pure metal-hydrogen system. From the cohesive energy of systems, we also found two systems have almost same stability with occupation of H atoms.
Key words:hydrogen storage alloy; LaNi5; first principles; rare earths;
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