Electronic Structure of Hydrogen Storage Compounds, LaNi_5 and Its Micro-Hydrogenated Compounds  

作　　者：林玉芳 赵栋梁 王新林 张羊换 

机构地区：[1]Central Iron and Steel Research Institute , Beijing 100081 , China

出　　处：《Journal of Rare Earths》2005年第4期455-459,共5页稀土学报（英文版）

基　　金：Project supported bythe National Natural Science Foundations of China (50131040 and 50071050)

摘　　要：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.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.

关 键 词：hydrogen storage alloy LANI5 first principles rare earths 

分 类 号：TG139.7[一般工业技术—材料科学与工程]