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dc.contributor.author
Murgida, Gustavo Ezequiel  
dc.contributor.author
Ferrari, Valeria Paola  
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Llois, Ana Maria  
dc.contributor.author
Ganduglia Pirovano, Maria Veronica  
dc.date.available
2019-12-17T20:32:46Z  
dc.date.issued
2018-08  
dc.identifier.citation
Murgida, Gustavo Ezequiel; Ferrari, Valeria Paola; Llois, Ana Maria; Ganduglia Pirovano, Maria Veronica; Reduced CeO2 (111) ordered phases as bulk terminations: Introducing the structure of Ce3O5; American Physical Society; Physical Review Materials; 2; 8; 8-2018; 836091-8360910  
dc.identifier.issn
2475-9953  
dc.identifier.uri
http://hdl.handle.net/11336/92433  
dc.description.abstract
Reduced ceria (CeO2−x ) has a rich phase diagram comprising a variety of bulk phases with stoichiometries ranging from CeO2 to Ce2O3 as the reduction conditions are increased. Some observed reduced ceria (111) surface reconstructions are terminations of stable bulk phases, such as √7 × √7, whereas others are not associated with any known stable phases, namely, √7 × 3, 3 × 3, and √3 × √3. In this paper, we analyze different periodic reconstructions of reduced ceria (111) surfaces within a theoretical framework. We describe the surfaces of stable bulk phases and elucidate the structure of the observed periodicities not corresponding to terminations of known stable bulk phases. Extending the 3 × 3 and √3 × √3 terminations into a bulk structure, we find a new quasistable Ce3O5 bulk phase, which explains both periodicities. On the contrary, the √7 × 3 surface structure cannot be extended into a bulk but stabilizes as a very thin overlayer. We also analyze other reported bulk structures with stoichiometry close to the Ce3O5 one, namely, the C-type Ce2O3+δ bulk phase, which cannot describe the observed terminations. Our goal is to provide a unified picture to describe the road map of CeO2−δ (111) surface reconstructions and, when possible, their relationship to reduced ceria bulk phases.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Physical Society  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
ceria  
dc.subject
oxygen vacancies  
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DFT  
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ce305  
dc.subject.classification
Física de los Materiales Condensados  
dc.subject.classification
Ciencias Físicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Reduced CeO2 (111) ordered phases as bulk terminations: Introducing the structure of Ce3O5  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2019-12-16T19:14:37Z  
dc.journal.volume
2  
dc.journal.number
8  
dc.journal.pagination
836091-8360910  
dc.journal.pais
Estados Unidos  
dc.description.fil
Fil: Murgida, Gustavo Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina  
dc.description.fil
Fil: Ferrari, Valeria Paola. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina  
dc.description.fil
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina  
dc.description.fil
Fil: Ganduglia Pirovano, Maria Veronica. Consejo Superior de Investigaciones Científicas; España  
dc.journal.title
Physical Review Materials  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.083609  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1103/PhysRevMaterials.2.083609