Hydrogen Adsorption on Ru-Encapsulated, -Doped and -Supported Surfaces of C60

Abstract

Hydrogen is considered as one of the promising clean energy sources for future applications including transportation. Nevertheless, the development of materials for its storage is challenging particularly as a fuel in vehicular transport. In the present study, density functional theory simulations for hydrogen adsorption on the surfaces of pristine, Ru-encapsulated, -doped and -supported C60 are reported. The results show that adsorption on the pristine C60 is exoergic and there is an enhancement in the adsorption upon encapsulation of a single Ru atom. The Ru-doped surface also adsorbs H2 more strongly than the pristine surface, but its efficacy is slightly less than the Ru-encapsulated surface. The strongest adsorption is calculated for the C60 surface supported with Ru.