Yttrium-dispersed C_(60) fullerenes as high-capacity hydrogen storage medium

摘要

Interaction between hydrogen molecules and functionalized C_(60) is investigated using density functional theory method. Unlike transition metal atoms that tend to cluster on the surface, C_(60) decorated with 12 Yttrium atoms on each of its 12 pentagons is extremely stable and remarkably enhances the hydrogen adsorption capacity. Four H_2 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 H_2 molecule. Consequently, the C_(60)Y_(12) complex with 60 hydrogen molecules has been demonstrated to lead to a hydrogen storage capacity of ～6.30 wt. %.