The electron flow between a metallic aggregate and an organic molecule after excitation with light is a crucial step on which are based the hybrid photovoltaic nanomaterials. So far, designing...
Femtosecond X-ray laser pulses synchronized with an optical laser were employed to investigate the reaction dynamics of the photooxidation of CO on the anatase TiO 2 (101) surface in real-time. Our time-resolved soft X-ray photoemission spectroscopy results provide evidence of ultrafast timescales and, coupled with theoretical calculations, clarify the mechanism of oxygen activation that is crucial to unraveling the underlying processes for a range of photocatalytic reactions relevant to air purification and selfcleaning surfaces. The reaction takes place between 1.2 -2.8 (± 0.2) ps after irradiation with an ultrashort laser pulse leading to the formation of CO 2 , prior to which no intermediate species were observed on a picosecond time scale. Our theoretical calculations predict that the presence of intragap unoccupied O 2 levels leads to the formation of a charge-transfer complex. This allows the reaction to be initiated following laser illumination at a photon energy of 1.6 eV (770 nm), taking place via a proposed mechanism involving the direct transfer of electrons from TiO 2 to physisorbed O 2 .
Theoretical calculations are an effective strategy to comple- ment and understand experimental results in atomistic detail. Ehrenfest molecular dynamics simulations based on the real-time time-dependent density functional tight-binding (RT-TDDFTB) approach...
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