Increasing threats posed by the consumption of fossil fuels requires our planet to adopt new strategies to control the inexhaustible sources of energy. In recent years, transition metal-decorated fullerenes (TMDF), a kind of hydrogen sorbents material, have been studied extensively [1,2]. The vast majority of previous studies have been devoted to light metal TMDFs. Although, the application of heavy transition metal atoms in TMDFs may reduce the mass percent of adsorbed H2, however, it can highlight new aspects of the mechanism of absorption of H2 on TMDF. For example, while according to Dewar-Kubas mechanism [3] the positive charge of the metal atom responsible for hydrogen adsorption, it was not clear why the adsorption energy of hydrogen molecules on transition metal atoms is higher than that of alkali and alkaline earth metals. In this study the interaction of hydrogen molecules with AgC60 complex, which has recently proven to be stable at ambient conditions [4] have studied. The possible role of the van der Waals forces on the hydrogen adsorption on metal decorated systems was discussed.
