Co,Mn元素在LaNi5储氢合金中的作用机理

Function of Co and Mn in the LaNi_5 Hydrogen-Storage Alloy

摘要:

利用固体与分子经验电子理论（ＥＥＴ）计算了ＬａＮｉ５合金的价电子结构和Ｃｏ，Ｍｎ原子替代ＬａＮｉ５中部分Ｎｉ原子后所形成的各种晶胞情况下连接上下两层原子的主要键的键能。

Abstract:

The LaNi5 alloy is a typical hydrogen-storage material. On the basis of the empirical electron theory of solids andmolecules (EET), the valence electron structures of the LaNi5 alloy and bond energies of main bonds between upper strata andlower strata for substitution of Co andor Mn for partial Ni in the LaNi5 alloy are calculated. The results indicate that these bondenergies increase when Mn is subslituted for Ni2, or Co is substituted for Ni, or Ni2. When both Mn and Ni are substituted forNi, the bond energies increase greatly. as a result of which the lifetime of the LaNi5 alloy increases.