Artículo
Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory
Fecha de publicación:
03/2011
Editorial:
American Chemical Society
Revista:
Journal of Physical Chemistry C
ISSN:
1932-7447
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
Cceria
,
Oxide Surfaces
,
Gga+U
,
Dft
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(INQUISUR)
Articulos de INST.DE QUIMICA DEL SUR
Articulos de INST.DE QUIMICA DEL SUR
Citación
Branda, Maria Marta; Ferullo, Ricardo; Causá, Mauro; Illas, Francesc; Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory; American Chemical Society; Journal of Physical Chemistry C; 115; 9; 3-2011; 3716-3721
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