A Barrierless Process from Physisorption to Chemisorption of H₂ Molecules on Light-Element-Doped Fullerenes

Abstract

We carried out the first-principle calculation on the basis of density functional theory (DFT) to investigate the effect of introducing C 35 B to the vicinity of a stable C 35 B−H 2 system. The results indicate that C 35 B approaching C 35 B−H 2 is an energy barrierless process, during which the H 2 molecule has a tendency to dissociate and form a hydrogen bond with C 35 B. The result could be either a formation of a stable HBC 35 C 34 BCH molecule or a C 35 BH−HBC 35 system via van der Waals (vdW) interaction. Both outcomes cause C 35 B to lose its hydrogen storage ability. We believe our findings are valuable for understanding the physical mechanisms of hydrogen storage using light-element-doped fullerenes.