The effect of a C vacancy on the interaction of H2 with Ti-functionalized C60 fullerene. H2 preferentially orients itself along the x- and y-axes of C60, yielding adsorption energies in the energy window targeted by the DOE. The C vacancy enhances the adsorption energy of Ti, in contrast to that of H2. The role of fullerene is not restricted to supporting the metal. The physicochemical properties investigated in the present work characterize the H2 interaction