Room-temperature dissociative hydrogen chemisorption on boron-doped fullerenes

Using first-principles electronic structure calculations, we show that trapping-mediated dissociative chemisorption of H-2 molecules may occur on boron-doped fullerenes. Employing the Polanyi-Wigner equation and the van't Hoff-Arrhenius law parameterized by the results of first-principles calculations, we find that a H-2 molecule adsorbed on boron-doped fullerenes can be dissociated without additional catalysts. The dissociation occurs in similar to 0.5 ps at room temperature, which is also supported by independent molecular dynamics simulations. Our findings indicate that boron-doped fullerenes can be used as an atomic hydrogen storage material, but not a molecular hydrogen one, at ambient conditions.