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dc.contributor.author
Branda, Maria Marta
dc.contributor.author
Ferullo, Ricardo
dc.contributor.author
Causá, Mauro
dc.contributor.author
Illas, Francesc
dc.date.available
2018-11-08T20:46:09Z
dc.date.issued
2011-03
dc.identifier.citation
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
dc.identifier.issn
1932-7447
dc.identifier.uri
http://hdl.handle.net/11336/64038
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Cceria
dc.subject
Oxide Surfaces
dc.subject
Gga+U
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Dft
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Otras Ciencias Químicas
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Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Relative stabilities of low index and stepped CeO2 surfaces from hybrid and GGA+U implementations of density functional theory
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-11-05T19:06:34Z
dc.journal.volume
115
dc.journal.number
9
dc.journal.pagination
3716-3721
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Washington
dc.description.fil
Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.description.fil
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
dc.description.fil
Fil: Causá, Mauro. Università degli Studi di Napoli Federico II; Italia
dc.description.fil
Fil: Illas, Francesc. Universidad de Barcelona; España
dc.journal.title
Journal of Physical Chemistry C
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1021/jp111427j
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp111427j
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