Yttrium-dispersed C60 fullerenes as high-capacity hydrogen storage medium

Interaction between hydrogen molecules and functionalized C60 is investigated using density functional theory method. Unlike transition metal atoms that tend to cluster on the surface, C60 decorated with 12 Yttrium atoms on each of its 12 pentagons is extremely stable and remarkably enhances the hydrogen adsorption capacity. Four H2 molecules can be chemisorbed on a single Y atom through well-known Dewar-Chatt-Duncanson interaction. The nature of bonding is a weak physisorption for the fifth adsorbed H2 molecule. Consequently, the C60Y12 complex with 60 hydrogen molecules has been demonstrated to lead to a hydrogen storage capacity of ∼6.30 wt. %.