International Journal of Hydrogen Energy, Vol.39, No.24, 12741-12748, 2014
Doping the transition metal atom Fe, Co, Ni into C48B12 fullerene for enhancing H-2 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) H-2 with moderate average adsorption energy of 0.50(0.45 and 0.32) eV/H-2. 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 H-2 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. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.