Doping the transition metal atom Fe, Co, Ni into C48B12 fullerene for enhancing H2 capture: A theoretical study

The Ead/H2 of 60H2-Fe12C48B12 (48H2-Co12C48B12 and 48H2-Ni12C48B12) is 0.50 (0.45 and 0.32) eV. Thus, the hydrogen storage capacity of 60H2-Fe12C48B12 (48H2-Co12C48B12 and 48H2-Ni12C48B12) is 8.7 (6.8 and 6.8) wt%, exceeding the Department of Energy target in 2015 (6.5 wt%) for automobile applications. Therefore, Fe12C48B12 can adsorb 60H2 molecules with five H2 on each Fe.128