Photocatalytic and Optical Performances of CeO2 by Substitution of Titanium

In this contribution, density functional theory-based calculations were carried out to assess the electronic, photocatalytic and optical properties of Ce1-xTixO2 system. Ti incorporation resulted in a decrease in Ce 4f states and an increase in Ti 3d states in the bottom of conduction band. Furthermore, it was found that doping ceria with Ti-like transition metals could evidently shift the absorption of pure CeO2 towards the higher wavelength range. These findings can provide some new insights for designing CeO2-based photocatalysts with high photocatalytic performance. To the best of our knowledge, this investigation calculates the Mullikan charge transfer of Ce1-xTixO2 system for the first time. Charge transfer reveals an ionic bond between Ce or Ti and O, and covalent bonds between Ce and Ti atoms in the studied systems.