Abstract
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.
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