欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
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一原理的计算结果相符。Mg-Ni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。
英文摘要：
The changes in valence electron structure and property of Mg2Ni and its hydride were quantitatively analyzed in the electron level by means of empirical electron theory of solids and n：olecules（EET）. The results show that, Ni-Mg bonds are dominant in Mg2Ni, while in Mg2NiH4, hydrogen atoms have stronger bonds with Ni atom than Mg atoms. Valence electron structure given by EET proves to be consistent with that by first-principles calculation. After hydrogenation, the mean lattice electrons of Mg2 Ni significantly decrease and the brittleness increases, so it is easy to be pulverized after repeated absorption and desorption of hydrogen.
同期刊论文项目
同项目期刊论文
期刊信息
位置：