Excited state dynamics of Ru₁₀ cluster interfacing anatase TiO₂(101) Surface and liquid water

Charge transfer dynamics at the interface of supported metal nanocluster and liquid water by GGA+U calculations combined with density matrix formalism is considered. The Ru₁₀ cluster introduces new states into the band gap of TiO₂ surface, narrows the band gap of TiO₂, and enhances the absorption strength. The H₂O adsorption significantly enhances the intensity of photon absorption, which is due to the formation of Ti-O(water) and Ru-O(water) bonds at the interfaces. The Ru₁₀ cluster promotes the dissociation of water, facilitates charge transfer, and increases the relaxation rates of holes and electrons. We expect that our results are helpful in understanding basic processes contributing to photoelectrochemical water splitting.