Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces

Autores
Di Valentin, Cristiana; Ferullo, Ricardo; Binda, Riccardo; Pacchioni, Gianfranco
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The formation of an oxygen vacancy and the simultaneous re-adsorption of an oxygen atom on regular and low-coordinated (LC) sites (edges and corners) of the surface of alkaline-earth oxides with cubic rock salt structure, MgO, CaO, SrO, and BaO, has been investigated using DFT cluster model calculations. The process corresponds to the formation of a surface Frenkel defect when the vacancy formation energy is partially compensated by the energy gained in the formation of a peroxo group. The structural and electronic properties of vacancies and peroxo groups along the series of alkaline-earth oxides have been analyzed. We found that the role of low-coordinated sites on the surface chemistry of alkaline-earth oxides is of crucial importance for MgO, but decreases for the heavier members. For instance, on BaO the formation of a peroxo group is practically site-insensitive. This is not the case of the vacancy formation, which is always favored on the low-coordinated sites.
Fil: Di Valentin, Cristiana. Università degli Studi di Milano; Italia
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. Università degli Studi di Milano; Italia
Fil: Binda, Riccardo. Università degli Studi di Milano; Italia
Fil: Pacchioni, Gianfranco. Università degli Studi di Milano; Italia
Materia
ALKALINE-EARTH OXIDES
DENSITY FUNCTIONAL CALCULATIONS
OXYGEN VACANCIES
PEROXO GROUPS
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:11336/95032
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/95032
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfacesDi Valentin, CristianaFerullo, RicardoBinda, RiccardoPacchioni, GianfrancoALKALINE-EARTH OXIDESDENSITY FUNCTIONAL CALCULATIONSOXYGEN VACANCIESPEROXO GROUPShttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2The formation of an oxygen vacancy and the simultaneous re-adsorption of an oxygen atom on regular and low-coordinated (LC) sites (edges and corners) of the surface of alkaline-earth oxides with cubic rock salt structure, MgO, CaO, SrO, and BaO, has been investigated using DFT cluster model calculations. The process corresponds to the formation of a surface Frenkel defect when the vacancy formation energy is partially compensated by the energy gained in the formation of a peroxo group. The structural and electronic properties of vacancies and peroxo groups along the series of alkaline-earth oxides have been analyzed. We found that the role of low-coordinated sites on the surface chemistry of alkaline-earth oxides is of crucial importance for MgO, but decreases for the heavier members. For instance, on BaO the formation of a peroxo group is practically site-insensitive. This is not the case of the vacancy formation, which is always favored on the low-coordinated sites.Fil: Di Valentin, Cristiana. Università degli Studi di Milano; ItaliaFil: 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. Università degli Studi di Milano; ItaliaFil: Binda, Riccardo. Università degli Studi di Milano; ItaliaFil: Pacchioni, Gianfranco. Università degli Studi di Milano; ItaliaElsevier Science2006-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/95032Di Valentin, Cristiana; Ferullo, Ricardo; Binda, Riccardo; Pacchioni, Gianfranco; Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces; Elsevier Science; Surface Science; 600; 5; 3-2006; 1147-11540039-6028CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2006.01.009info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602806000446info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-17T11:02:26Zoai:ri.conicet.gov.ar:11336/95032instacron: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:34982025-09-17 11:02:26.986CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces
title Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces
spellingShingle Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces
Di Valentin, Cristiana
ALKALINE-EARTH OXIDES
DENSITY FUNCTIONAL CALCULATIONS
OXYGEN VACANCIES
PEROXO GROUPS
title_short Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces
title_full Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces
title_fullStr Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces
title_full_unstemmed Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces
title_sort Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces
dc.creator.none.fl_str_mv Di Valentin, Cristiana
Ferullo, Ricardo
Binda, Riccardo
Pacchioni, Gianfranco
author Di Valentin, Cristiana
author_facet Di Valentin, Cristiana
Ferullo, Ricardo
Binda, Riccardo
Pacchioni, Gianfranco
author_role author
author2 Ferullo, Ricardo
Binda, Riccardo
Pacchioni, Gianfranco
author2_role author
author
author
dc.subject.none.fl_str_mv ALKALINE-EARTH OXIDES
DENSITY FUNCTIONAL CALCULATIONS
OXYGEN VACANCIES
PEROXO GROUPS
topic ALKALINE-EARTH OXIDES
DENSITY FUNCTIONAL CALCULATIONS
OXYGEN VACANCIES
PEROXO GROUPS
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The formation of an oxygen vacancy and the simultaneous re-adsorption of an oxygen atom on regular and low-coordinated (LC) sites (edges and corners) of the surface of alkaline-earth oxides with cubic rock salt structure, MgO, CaO, SrO, and BaO, has been investigated using DFT cluster model calculations. The process corresponds to the formation of a surface Frenkel defect when the vacancy formation energy is partially compensated by the energy gained in the formation of a peroxo group. The structural and electronic properties of vacancies and peroxo groups along the series of alkaline-earth oxides have been analyzed. We found that the role of low-coordinated sites on the surface chemistry of alkaline-earth oxides is of crucial importance for MgO, but decreases for the heavier members. For instance, on BaO the formation of a peroxo group is practically site-insensitive. This is not the case of the vacancy formation, which is always favored on the low-coordinated sites.
Fil: Di Valentin, Cristiana. Università degli Studi di Milano; Italia
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. Università degli Studi di Milano; Italia
Fil: Binda, Riccardo. Università degli Studi di Milano; Italia
Fil: Pacchioni, Gianfranco. Università degli Studi di Milano; Italia
description The formation of an oxygen vacancy and the simultaneous re-adsorption of an oxygen atom on regular and low-coordinated (LC) sites (edges and corners) of the surface of alkaline-earth oxides with cubic rock salt structure, MgO, CaO, SrO, and BaO, has been investigated using DFT cluster model calculations. The process corresponds to the formation of a surface Frenkel defect when the vacancy formation energy is partially compensated by the energy gained in the formation of a peroxo group. The structural and electronic properties of vacancies and peroxo groups along the series of alkaline-earth oxides have been analyzed. We found that the role of low-coordinated sites on the surface chemistry of alkaline-earth oxides is of crucial importance for MgO, but decreases for the heavier members. For instance, on BaO the formation of a peroxo group is practically site-insensitive. This is not the case of the vacancy formation, which is always favored on the low-coordinated sites.
publishDate 2006
dc.date.none.fl_str_mv 2006-03
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/11336/95032
Di Valentin, Cristiana; Ferullo, Ricardo; Binda, Riccardo; Pacchioni, Gianfranco; Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces; Elsevier Science; Surface Science; 600; 5; 3-2006; 1147-1154
0039-6028
CONICET Digital
CONICET
url http://hdl.handle.net/11336/95032
identifier_str_mv Di Valentin, Cristiana; Ferullo, Ricardo; Binda, Riccardo; Pacchioni, Gianfranco; Oxygen vacancies and peroxo groups on regular and low-coordinated sites of MgO, CaO, SrO, and BaO surfaces; Elsevier Science; Surface Science; 600; 5; 3-2006; 1147-1154
0039-6028
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2006.01.009
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602806000446
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 Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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
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score 13.001348

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