Vibrational properties of TiHn complexes adsorbed on carbon nanostructures

According to recent theoretical studies, carbon nanostructures decorated with light transition metals could provide a route towards room temperature reversible hydrogen storage, a major roadblock for fuel-cell powered vehicles. Vibrational spectroscopies are the ideal experimental techniques to confirm the recent predictions of a metal–hydrogen bond of about 0.5 eV per H2 molecule, which is expected to enable H2 desorption at moderate temperatures. Here, we report first-principles results of the vibrational spectrum of representative systems, namely, TiHn complexes adsorbed on fullerenes. The obtained distinctive features should be found in a successful experimental realization of these materials.