Doping the transition metal atom Fe, Co, Ni into C48B12 fullerene for enhancing H-2 capture: A theoretical study

作者：Tang, Chunmei^*; Chen, Shengwei; Zhu, Weihua; Zhang, Aimei; Zhang, Kaixiao; Zou, Hua

来源：International Journal of Hydrogen Energy, 2014, 39(24): 12741-12748.

DOI：10.1016/j.ijhydene.2014.06.099

• Fullerene
• C48B12
• Hydrogen storage
• Density functional theory

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.

• 出版日期2014-8-13
• 单位河海大学