@article { author = {Miran, Hussein and Jaf, Zainab and Khaleel, Imad and Alkhafaji, Abdulkareem}, title = {Photocatalytic and Optical Performances of CeO2 by Substitution of Titanium}, journal = {Physical Chemistry Research}, volume = {9}, number = {4}, pages = {553-564}, year = {2021}, publisher = {Iranian Chemical Society}, issn = {2322-5521}, eissn = {2345-2625}, doi = {10.22036/pcr.2021.270358.1878}, abstract = {In this contribution, density functional theory-based calculations have been carried out to assess the electronic, photocatalytic and optical properties of Ce1-xTixO2 system. Ti incorporation leads to a decrease of Ce 4f states and enhancement of 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 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 Mullikan’s 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 studies systems.}, keywords = {Rare earth oxides (REOs),Cerium oxide (CeO2),Computational Modeling,Density functional theory (DFT),Density of states (DOSs),Ti-doping}, url = {https://www.physchemres.org/article_131555.html}, eprint = {https://www.physchemres.org/article_131555_59b24afc0f596dd8be46355707b83609.pdf} }