金属离子作用下水分子吸附氢气能力的研究

The Research on Adsorption Hydrogen Ability of Water Interact with Metal Ion

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.

We study the interaction between metal ions and water molecules, all calculations are performed using first principles within the framework of density functional theory （DFT）, （M ： nH2O, M： Li＋ , Mg2＋ , Ca2＋ , and Al3＋ , n = 1 - 8） . We discuss the interaction between different Numbers of hydrogen molecule and M ： nH2O complex （mean： M ： nH2O：2nH2） . When metal ions interact with H2O, the polarity of H2O is increased, and enhanced hydrogen storage capacity of ions. The experiment suggests that the （Mg2＋：Bz：3H2O） complex can form a stable steady structure, hydrogen storage capacity can reach up to 10 wt%.