运用固体与分子经验电子理论,定量分析了Mg2Ni溶氢前后的电子结构与性能变化.结果表明,Mg2Ni中,Ni-Mg键在相互作用中占主导,而Mg2NiH4中,Ni-H键的键能远大于Mg-H键的键能.EET理论的电子结构计算结果与第-原理的计算结果相符.Mg2Ni溶氢后,平均晶格电子数显著减少,脆性增加,因而反复吸放氢后易粉化.
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