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.
