SiLi5+团簇的结构及储氢性能理论研究

SiLi_5~+团簇由于具有高稳定特性，并且SiLi_5~+可以最多有效绑定15个氢分子，其理论质量储氢密度达到了32.3 wt%.在B3LYP理论水平上，氢分子与SiLi_5~+相互作用过程中的平均氢吸附能在1.36～2.62 kcal·mol~(-1)之间，从平均氢吸附能看，此系统满足可逆吸氢反应的热力学要求，可以作为理想储氢材料的候选物.

A study on the structure and hydrogen storage properties of SiLi5+ cluster

The theoretical prediction of the high stability of the SiLi5+ cluster was investigated. Moreover, the SiLi5+cluster can bind effectively up to 15 hydrogen molecules at most, and its theoretical mass hydrogen storage density reaches 32.3 wt%. At the B3LYP theory level, the average adsorption energies per H2 molecule of the interaction between H2 molecules and SiLi5+ cluster are in the range of 1.36~2.62 kcal∙mol-1. From the point of view of the average hydrogen adsorption energy, the present systems meet the thermodynamic requirement for reversible hydrogen reaction, and it can be used as an ideal candidate material for hydrogen storage.