Study of CeO2 and its native defects by density functional theory with repulsive potential
Change log
Authors
Abstract
We investigated the native point defects in CeO2 by the density functional (DFT) +U method, and using a non-linear core-corrected norm-conserving Ce pseudopotential. We find the neutral oxygen vacancy (VO 0) in CeO2 to have a very low formation energy of only 0.39eV in the Opoor limit. It is a deep donor with negative U behavior, only stable in its neutral and doubly positive states. The anion Frenkel defect is found to be the lowest energy disorder defect, with a formation energy of only 2.08eV per defect site. These low formation energies arise from the improved transferability of our Ce pseudopotential for its +3 and +4 valence states. The negative U behavior of VO leads to excellent photo-catalytic behavior, while the low formation energy of the anion Frenkel defect leads to a superior oxygen storage-and-release capability.
Description
Keywords
Journal Title
Conference Name
Journal ISSN
1932-7455