B_(24) cluster as promising material for lithium storage and hydrogen storage applications

摘要

First-principles calculations are carried out to explore the possibility of using Li-decorated B_(24) clusters for storage of lithium and molecular hydrogen. With nine lithium atoms adsorbed on B_(24), the specific capacity reaches up to 749.1 mA h/g, which is much higher than that of conventional graphite-based electrode materials. The results also show that Li-decorated B_(24) clusters have considerable potential as promising high-capacity hydrogen storage materials. Through the polarization mechanism, each Li atom can catch two H_2 molecules leading to a H_2 storage capacity of about 9.24 wt%.