Ag-mediated charge transfer from electron-doped SrTiO3 to CO and NO: A first-principles study

Ag-mediated charge transfer from electron-doped SrTiO3 to molecules CO and NO has been studied through the first-principles calculations based on density functional theory (DFT). Evaluation of Fukui functions indicates that Ag atom on SrTiO3 (001) surface is presented as an active reduction and oxidation site. It shows that Ag prefers to mediate the charge transfer from electronically excited SrTiO3 to target species. It illustrates that electron initially transfers from electron-doped SrTiO3 to Ag, i.e., Ag is negatively charged. Interfacial charge transfer induces dipole moment and changes the surface work function. SrO-termination of SrTiO3 (001) surface has weak activity to CO and NO while CO and NO can be strongly adsorbed on the negatively charged Ag atom. Negatively charged Ag donates its charge to the molecules. Charge occupies the molecule π2p* orbital, which is responsible for the activation of the molecular bonds. Evidence that deposited metals on photocatalyst surface can efficiently separate the photogenerated electron-hole pairs has been addressed in this study.