Title of article :
Photocatalytic and Optical Performances of CeO2 by Substitution of Titanium
Author/Authors :
Miran, H.A Department of Physics - College of Education for Pure Science - Ibn-Al-Haitham - University of Baghdad - Baghdad, Iraq , Jaf, Z.N Department of Physics - College of Education for Pure Science - Ibn-Al-Haitham - University of Baghdad - Baghdad, Iraq , Khaleel, I.H Department of Physics - College of Education for Pure Science - Ibn-Al-Haitham - University of Baghdad - Baghdad, Iraq , Alkhafaji, A.A Department of Physics - College of Education for Pure Science - Ibn-Al-Haitham - University of Baghdad - Baghdad, Iraq
Abstract :
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.
Keywords :
Ti-doping , Rare earth oxides (REOs) , Cerium oxide (CeO2) , Computational modeling , Density functional theory (DFT) , Density of states (DOSs)
Journal title :
Physical Chemistry Research
