Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory
- Branda, Maria Marta
- Ferullo, Ricardo
- Causá, Mauro
- Illas, Francesc
DOIAbstract
The relative stability of nine different well defined CeO2 surfaces has been studied by periodic density functional calculations using GGA + U and B3LYP exchange-correlation functional. Both methods consistently predict that CeO2(111) is the most stable surface and also provide a consistent picture of the most stable surfaces which indeed are in agreement with previous studies based on empirical interatomic potentials. The facility of ceria surfaces to undergo a redox process has been investigated by forcing spin-polarized solutions, which lead to the occupancy of Ce 4f orbitals. These calculations provide evidence that surfaces with low-coordinated Ce cations are likely to be reduced more easily than regular low-index Miller surfaces.Fil: ...
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