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dc.contributor.author
Fuente, Silvia Andrea
dc.contributor.author
Branda, Maria Marta
dc.contributor.author
Illas, Francese
dc.date.available
2018-12-11T18:24:46Z
dc.date.issued
2012-03
dc.identifier.citation
Fuente, Silvia Andrea; Branda, Maria Marta; Illas, Francese; Role of step sites on water dissociation on stoichiometric ceria surfaces; Springer; Theoretical Chemistry Accounts; 131; 3; 3-2012; 1-7
dc.identifier.issn
1432-881X
dc.identifier.uri
http://hdl.handle.net/11336/66262
dc.description.abstract
The adsorption and dissociation of water on CeO 2(111), CeO 2(221), CeO 2(331), and CeO 2(110) has been studied by means of periodic density functional theory using slab models. The presence of step sites moderately affects the adsorption energy of the water molecule but in some cases as in CeO 2(331) is able to change the sign of the energy reaction from endo- to exothermic which has important consequences for the catalytic activity of this surface. Finally, no stable molecular state has been found for water on CeO 2(110) where the reaction products lead to a very stable hydroxylated surface which will rapidly become inactive. © 2012 Springer-Verlag.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Ceo2
dc.subject
Ceria
dc.subject
Dft
dc.subject
Gga + U
dc.subject
Water Gas Shift
dc.subject.classification
Astronomía
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Role of step sites on water dissociation on stoichiometric ceria surfaces
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-11-21T16:57:08Z
dc.journal.volume
131
dc.journal.number
3
dc.journal.pagination
1-7
dc.journal.pais
Alemania
dc.journal.ciudad
Berlin
dc.description.fil
Fil: Fuente, Silvia Andrea. 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. Universidad de Barcelona; España
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: Illas, Francese. Universidad de Barcelona; España
dc.journal.title
Theoretical Chemistry Accounts
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1007/s00214-012-1190-2
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007/s00214-012-1190-2
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