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dc.contributor.author
Pérez Bailac, Patricia
dc.contributor.author
Lustemberg, Pablo German
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dc.contributor.author
Ganduglia Pirovano, M. Verónica
dc.date.available
2022-12-23T01:23:16Z
dc.date.issued
2021-12
dc.identifier.citation
Pérez Bailac, Patricia; Lustemberg, Pablo German; Ganduglia Pirovano, M. Verónica; Facet-dependent stability of near-surface oxygen vacancies and excess charge localization at CeO2surfaces; IOP Publishing; Journal of Physics: Condensed Matter; 33; 50; 12-2021; 1-15
dc.identifier.issn
0953-8984
dc.identifier.uri
http://hdl.handle.net/11336/182272
dc.description.abstract
To study the dependence of the relative stability of surface (V A) and subsurface (VB) oxygen vacancies with the crystal facet of CeO2, the reduced (100), (110) and (111) surfaces, with two different concentrations of vacancies, were investigated by means of density functional theory (DFT + U) calculations. The results show that the trend in the near-surface vacancy formation energies for comparable vacancy spacings, i.e. (110) < (100) < (111), does not follow the one in the surface stability of the facets, i.e. (111) < (110) < (100). The results also reveal that the preference of vacancies for surface or subsurface sites, as well as the preferred location of the associated Ce3+ polarons, are facet- and concentration-dependent. At the higher vacancy concentration, the V A is more stable than the V B at the (110) facet whereas at the (111), it is the other way around, and at the (100) facet, both the V A and the VB have similar stability. The stability of the V A vacancies, compared to that of the V B, is accentuated as the concentration decreases. Nearest neighbor polarons to the vacant sites are only observed for the less densely packed (110) and (100) facets. These findings are rationalized in terms of the packing density of the facets, the lattice relaxation effects induced by vacancy formation and the localization of the excess charge, as well as the repulsive Ce3+-Ce3+ interactions.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
IOP Publishing
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
CERIUM OXIDE SURFACES
dc.subject
EXCESS CHARGE LOCALIZATION
dc.subject
FACET-DEPENDENT STABILITY
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LATTICE RELAXATION
dc.subject
OXYGEN VACANCIES
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Facet-dependent stability of near-surface oxygen vacancies and excess charge localization at CeO2surfaces
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-09-21T14:26:06Z
dc.journal.volume
33
dc.journal.number
50
dc.journal.pagination
1-15
dc.journal.pais
Reino Unido
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dc.journal.ciudad
Londres
dc.description.fil
Fil: Pérez Bailac, Patricia. Universidad Autónoma de Madrid; España. Consejo Superior de Investigaciones Científicas; España
dc.description.fil
Fil: Lustemberg, Pablo German. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina. Consejo Superior de Investigaciones Científicas; España
dc.description.fil
Fil: Ganduglia Pirovano, M. Verónica. Consejo Superior de Investigaciones Científicas; España
dc.journal.title
Journal of Physics: Condensed Matter
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1088/1361-648X/ac238b
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/1361-648X/ac238b
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