A barrierless process from physisorption to chemisorption of H2 molecules on light-element-doped fullerenes

We carried out the first-principle calculation on the basis of density functional theory (DFT) to investigate the effect of introducing C35B to the vicinity of a stable C35B-H-2 system. The results indicate that C35B approaching C35B-H-2 is an energy barrierless process, during which the H-2 molecule has a tendency to dissociate and form a hydrogen bond with C35B. The result could be either a formation of a stable HBC35C34BCH molecule or a C35BH-HBC35 system via van der Waals (vdW) interaction. Both outcomes cause C35B 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.