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

The feasibility of transition metal coated fullerene cages M12C48B12(M = Fe, Co, and Ni) for hydrogen storage is investigated by the pseudopotential density functional theory. Fe12C48B12(Co12C48B12 and Ni12C48B12) adsorbs 60(48 and 48) H2 with moderate average adsorption energy of 0.50(0.45 and 0.32) eV/H2. The gravimetric hydrogen density of Fe12C48B12(Co12C48B12 and Ni12C48B12) can reach 8.7(6.8 and 6.8) wt%. The Dewar–Kubas interaction dominates the adsorption of H2 on the outer surface of Fe12C48B12(Co12C48B12 and Ni12C48B12). Therefore, the stable M12C48B12(M = Fe, Co, and Ni) cages can be applied as candidates for hydrogen storage under near-ambient conditions.