INVESTIGADORES
BRANDA Maria Marta
artículos
Título:
Relative Stabilities of Low Index and Stepped CeO2 Surfaces from Hybrid and GGA + U Implementations of Density Functional Theory
Autor/es:
M. M. BRANDA; R.M. FERULLO; F. ILLAS
Revista:
JOURNAL OF PHYSICAL CHEMISTRY C
Editorial:
AMER CHEMICAL SOC
Referencias:
Año: 2011 vol. 115 p. 3716 - 3721
ISSN:
1932-7447
Resumen:
The relative stability of nine different well defined
CeO2 surfaces has been studied by periodic density functional
calculations using GGAþU 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 ofCe
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.