Reduced CeO2 (111) ordered phases as bulk terminations: Introducing the structure of Ce3O5

Autores
Murgida, Gustavo Ezequiel; Ferrari, Valeria Paola; Llois, Ana Maria; Ganduglia Pirovano, Maria Veronica
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fil: Murgida, Gustavo Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Ferrari, Valeria Paola. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Ganduglia Pirovano, Maria Veronica. Consejo Superior de Investigaciones Científicas; España
Materia
ceria
oxygen vacancies
DFT
ce305
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/92433
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/92433
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Reduced CeO2 (111) ordered phases as bulk terminations: Introducing the structure of Ce3O5Murgida, Gustavo EzequielFerrari, Valeria PaolaLlois, Ana MariaGanduglia Pirovano, Maria Veronicaceriaoxygen vacanciesDFTce305https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Reduced 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.Fil: Murgida, Gustavo Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; ArgentinaFil: Ferrari, Valeria Paola. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; ArgentinaFil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; ArgentinaFil: Ganduglia Pirovano, Maria Veronica. Consejo Superior de Investigaciones Científicas; EspañaAmerican Physical Society2018-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/92433Murgida, 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; 836091-83609102475-9953CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.083609info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevMaterials.2.083609info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:49:14Zoai:ri.conicet.gov.ar:11336/92433instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:49:14.751CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Reduced CeO2 (111) ordered phases as bulk terminations: Introducing the structure of Ce3O5
title Reduced CeO2 (111) ordered phases as bulk terminations: Introducing the structure of Ce3O5
spellingShingle Reduced CeO2 (111) ordered phases as bulk terminations: Introducing the structure of Ce3O5
Murgida, Gustavo Ezequiel
ceria
oxygen vacancies
DFT
ce305
title_short Reduced CeO2 (111) ordered phases as bulk terminations: Introducing the structure of Ce3O5
title_full Reduced CeO2 (111) ordered phases as bulk terminations: Introducing the structure of Ce3O5
title_fullStr Reduced CeO2 (111) ordered phases as bulk terminations: Introducing the structure of Ce3O5
title_full_unstemmed Reduced CeO2 (111) ordered phases as bulk terminations: Introducing the structure of Ce3O5
title_sort Reduced CeO2 (111) ordered phases as bulk terminations: Introducing the structure of Ce3O5
dc.creator.none.fl_str_mv Murgida, Gustavo Ezequiel
Ferrari, Valeria Paola
Llois, Ana Maria
Ganduglia Pirovano, Maria Veronica
author Murgida, Gustavo Ezequiel
author_facet Murgida, Gustavo Ezequiel
Ferrari, Valeria Paola
Llois, Ana Maria
Ganduglia Pirovano, Maria Veronica
author_role author
author2 Ferrari, Valeria Paola
Llois, Ana Maria
Ganduglia Pirovano, Maria Veronica
author2_role author
author
author
dc.subject.none.fl_str_mv ceria
oxygen vacancies
DFT
ce305
topic ceria
oxygen vacancies
DFT
ce305
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
Fil: Murgida, Gustavo Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Ferrari, Valeria Paola. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Ganduglia Pirovano, Maria Veronica. Consejo Superior de Investigaciones Científicas; España
description 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.
publishDate 2018
dc.date.none.fl_str_mv 2018-08
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/92433
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
2475-9953
CONICET Digital
CONICET
url http://hdl.handle.net/11336/92433
identifier_str_mv 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
2475-9953
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.083609
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevMaterials.2.083609
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1842268961708703744
score 13.13397

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