Investigation of the Electronic Structure of Metal-Doped TiO2 Photocatalysts

Water contamination is one of the most critical environmental issues, necessitating the development of effective wastewater treatment methods. The utilization of TiO2 photocatalysts for pollutant removal in wastewater has gained significant attention. This study aims to explore the photocatalytic properties of TiO2 modified through the introduction of different metal dopants, thus altering its electronic structure. Using the density functional theory (DFT) method, we examined the photocatalytic properties of TiO2 clusters doped with metals carrying charges of +3, +4, and +5. Our findings indicate that the incorporation of these metals led to reduced energy and increased stability for the majority of TiO2 clusters. The calculated UV-vis absorption results revealed that the wavelengths of Model B were extended further in the metal cation-doped TiO2 clusters compared to Model A. Our DFT calculations demonstrated that the photocatalytic activity of the TiO2 structure was enhanced upon doping with metals of +3, +4, and +5 valence.