Metal free hydrogenation reaction on carbon doped boron nitride fullerene: A DFT study on the kinetic issue

By the incorporation of C into (BN)12 fullerene, our theoretical investigation shows that the hydrogenation reaction on carbon doped B11N12C cluster is both thermodynamically favored and kinetically feasible under ambient conditions. Without using the metal catalyst, the C atom can work as an activation center to dissociate H2 molecule and provide the free H atom for further hydrogenation on the B11N12C fullerene, which saves the materials cost in practical applications for hydrogen storage. Moreover, the material curvature also plays an important role in reducing the activation barrier for the hydrogen dissociation on the BN fullerenes.

► The kinetics of the hydrogenation reaction on C-doped BN fullerene was studied. ► The C atom works as an activation center for the hydrogen dissociation. ► The hydrogenation on C-doped BN fullerene is a metal free and self-catalyzed process. ► C doping can effectively modify the hydrogen storage property of the BN fullerene. ► There is a curvature effect on the hydrogenation kinetics of BN fullerenes.