B24 cluster as promising material for lithium storage and hydrogen storage applications

Abstract 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%.