ANi5 (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 ANi5 (A=La, Ca, Y) Type Hydrogen Storage Alloys

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。

关键词:价电子结构;硬度;抗粉化;键能;平衡氢压

Abstract:

The valence electron structures and the properties of ANi5 (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.

Key words:valence electron structure; hardness; anti-pulverization; bonding energy; equilibrium hydrogen pressure