Registro completo de metadatos
| Campo DC | Valor | Lengua/Idioma |
|---|---|---|
| dc.provenance | CONICET | - |
| dc.creator | Branda, Maria Marta | - |
| dc.creator | Ferullo, Ricardo | - |
| dc.creator | Causá, Mauro | - |
| dc.creator | Illas, Francesc | - |
| dc.date | 2018-11-08T20:46:09Z | - |
| dc.date | 2018-11-08T20:46:09Z | - |
| dc.date | 2011-03 | - |
| dc.date | 2018-11-05T19:06:34Z | - |
| dc.date.accessioned | 2019-04-29T15:34:39Z | - |
| dc.date.available | 2019-04-29T15:34:39Z | - |
| dc.date.issued | 2011-03 | - |
| dc.identifier | 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 | 1932-7447 | - |
| dc.identifier | http://hdl.handle.net/11336/64038 | - |
| dc.identifier | CONICET Digital | - |
| dc.identifier | CONICET | - |
| dc.identifier.uri | http://rodna.bn.gov.ar:8080/jspui/handle/bnmm/296982 | - |
| dc.description | 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.description | 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: 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: Causá, Mauro. Università degli Studi di Napoli Federico II; Italia | - |
| dc.description | Fil: Illas, Francesc. Universidad de Barcelona; España | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.format | application/pdf | - |
| dc.language | eng | - |
| dc.publisher | American Chemical Society | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1021/jp111427j | - |
| dc.relation | info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp111427j | - |
| dc.rights | info:eu-repo/semantics/restrictedAccess | - |
| dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | - |
| dc.source | reponame:CONICET Digital (CONICET) | - |
| dc.source | instname:Consejo Nacional de Investigaciones Científicas y Técnicas | - |
| dc.source | instacron:CONICET | - |
| dc.source.uri | http://hdl.handle.net/11336/64038 | - |
| dc.subject | Cceria | - |
| dc.subject | Oxide surfaces | - |
| dc.subject | GGA+U | - |
| dc.subject | DFT | - |
| dc.subject | Otras Ciencias Químicas | - |
| dc.subject | Ciencias Químicas | - |
| dc.subject | 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:eu-repo/semantics/publishedVersion | - |
| dc.type | info:ar-repo/semantics/articulo | - |
| Aparece en las colecciones: | CONICET | |
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