袁超,陈楚,张军

• 1:新疆大学物理科学与技术学院

摘要(Abstract)：

利用基于密度泛函理论(DFT)的第一性原理方法计算并研究了金属离子和水分子的相互作用(M:nH2O,其中M=Li+,Mg2+,Ca2+,和Al3+,n=1～8),同时也讨论了不同数量氢分子与M:nH2O复合物的相互作用(即M:nH2O:2nH2).当金属离子和水分子相互作用,水分子被极化,水的极性增强,极大增强了金属离子的储氢能力.实验上发现Mg2+离子在苯环上吸附三个水分子能形成一种稳定结构,其储氢能力能达到10wt%以上.

关键词(KeyWords)： 储氢;密度泛函理论;金属离子

Abstract:

Keywords:

基金项目(Foundation):

作者(Author): 袁超,陈楚,张军

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