ANi_5(A=La,Ca,Y)型储氢合金的电子结构与储氢性能分析  

Valence Electron Structure and Hydrogen Storage Property Analysis of ANi_5(A=La,Ca,Y) Type Hydrogen Storage Alloys

作　　者：张磊[1,2] 李世春[1] 

机构地区：[1]中国石油大学(华东),山东青岛266555 [2]烟台大学,山东烟台264005

出　　处：《稀有金属材料与工程》2014年第2期418-422,共5页Rare Metal Materials and Engineering

基　　金：国家自然科学基金(50371059)

摘　　要：基于固体与分子经验电子理论(EET),计算了ANi5(A=La,Ca,Y)型储氢合金的价电子结构与性能。结果表明:三者的价电子结构与其硬度、抗粉化能力及室温下的平衡氢压之间具有良好的相关性。计算结果与实验相符,对用元素替代法改善ANi5的储氢性能,开发适用于不同应用场合的储氢合金具有理论指导意义。The valence electron structures and the properties ofANi5 （A=La, Ca, Y） hydrogen storage alloys were calculated according to the empirical electron theory of solids and molecules （EET）. Results show that there exist good correlations among their electron structures and hardness, anti-pulverization abilities together with equilibrium hydrogen pressures at the room temperature. The theoretical results agree with that of experiments and have a theoretical guiding significance to improving the hydrogen storage properties of ANi5 alloys with the element substitution method and exploring versatile hydrogen storage alloys suitable for different situations

关 键 词：价电子结构 硬度 抗粉化 键能 平衡氢压 

分 类 号：TQ116.2[化学工程—无机化工] TG139.7[一般工业技术—材料科学与工程]