A first-principles modeling of Ni interactions on CeO2-ZrO 2 mixed oxide solid solutions

Autores
Cova, Federico Hector; Garcia Pintos, Delfina; Juan, Alfredo; Irigoyen, Beatriz del Luján
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We performed DFT+U quantum period calculations to study the characteristics of Ni interactions on/in CeO2-ZrO2 mixed oxide solid solutions. We analyzed the energetics of Ni adsorption and insertion on/in different surface and subsurface sites of the Ce0.25Zr 0.75O2(111) slab, and also the changes in its atomic and electronic structures. The most stable interaction corresponds to a single Ni atom adsorbed on the O-O bridge site, where the nearest-neighbor metal atom is the Zr. Our calculations also show that Ni can form small clusters on the Ce0.75Zr0.25O2(111) surface; which also locate around the Zr dopant. Due to Ni interactions, surface and inner layers oxygen anions experience important modifications in their geometric positions and the Ni atom deposition results in the partial occupation of 7-coordinated Ce(4f) states. © 2011 American Chemical Society.
Fil: Cova, Federico Hector. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; Argentina
Fil: Garcia Pintos, Delfina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Irigoyen, Beatriz del Luján. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; Argentina
Materia
Ni Interactions
Ni/Ceo2-Zro2
Dft Calculations
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:11336/67787
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling A first-principles modeling of Ni interactions on CeO2-ZrO 2 mixed oxide solid solutionsCova, Federico HectorGarcia Pintos, DelfinaJuan, AlfredoIrigoyen, Beatriz del LujánNi InteractionsNi/Ceo2-Zro2Dft Calculationshttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2We performed DFT+U quantum period calculations to study the characteristics of Ni interactions on/in CeO2-ZrO2 mixed oxide solid solutions. We analyzed the energetics of Ni adsorption and insertion on/in different surface and subsurface sites of the Ce0.25Zr 0.75O2(111) slab, and also the changes in its atomic and electronic structures. The most stable interaction corresponds to a single Ni atom adsorbed on the O-O bridge site, where the nearest-neighbor metal atom is the Zr. Our calculations also show that Ni can form small clusters on the Ce0.75Zr0.25O2(111) surface; which also locate around the Zr dopant. Due to Ni interactions, surface and inner layers oxygen anions experience important modifications in their geometric positions and the Ni atom deposition results in the partial occupation of 7-coordinated Ce(4f) states. © 2011 American Chemical Society.Fil: Cova, Federico Hector. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; ArgentinaFil: Garcia Pintos, Delfina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Irigoyen, Beatriz del Luján. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; ArgentinaAmerican Chemical Society2011-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/67787Cova, Federico Hector; Garcia Pintos, Delfina; Juan, Alfredo; Irigoyen, Beatriz del Luján; A first-principles modeling of Ni interactions on CeO2-ZrO 2 mixed oxide solid solutions; American Chemical Society; Journal of Physical Chemistry C; 115; 15; 4-2011; 7456-74651932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp1108703info:eu-repo/semantics/altIdentifier/doi/10.1021/jp1108703info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:05:50Zoai:ri.conicet.gov.ar:11336/67787instacron: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:34982025-10-22 12:05:50.857CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A first-principles modeling of Ni interactions on CeO2-ZrO 2 mixed oxide solid solutions
title A first-principles modeling of Ni interactions on CeO2-ZrO 2 mixed oxide solid solutions
spellingShingle A first-principles modeling of Ni interactions on CeO2-ZrO 2 mixed oxide solid solutions
Cova, Federico Hector
Ni Interactions
Ni/Ceo2-Zro2
Dft Calculations
title_short A first-principles modeling of Ni interactions on CeO2-ZrO 2 mixed oxide solid solutions
title_full A first-principles modeling of Ni interactions on CeO2-ZrO 2 mixed oxide solid solutions
title_fullStr A first-principles modeling of Ni interactions on CeO2-ZrO 2 mixed oxide solid solutions
title_full_unstemmed A first-principles modeling of Ni interactions on CeO2-ZrO 2 mixed oxide solid solutions
title_sort A first-principles modeling of Ni interactions on CeO2-ZrO 2 mixed oxide solid solutions
dc.creator.none.fl_str_mv Cova, Federico Hector
Garcia Pintos, Delfina
Juan, Alfredo
Irigoyen, Beatriz del Luján
author Cova, Federico Hector
author_facet Cova, Federico Hector
Garcia Pintos, Delfina
Juan, Alfredo
Irigoyen, Beatriz del Luján
author_role author
author2 Garcia Pintos, Delfina
Juan, Alfredo
Irigoyen, Beatriz del Luján
author2_role author
author
author
dc.subject.none.fl_str_mv Ni Interactions
Ni/Ceo2-Zro2
Dft Calculations
topic Ni Interactions
Ni/Ceo2-Zro2
Dft Calculations
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv We performed DFT+U quantum period calculations to study the characteristics of Ni interactions on/in CeO2-ZrO2 mixed oxide solid solutions. We analyzed the energetics of Ni adsorption and insertion on/in different surface and subsurface sites of the Ce0.25Zr 0.75O2(111) slab, and also the changes in its atomic and electronic structures. The most stable interaction corresponds to a single Ni atom adsorbed on the O-O bridge site, where the nearest-neighbor metal atom is the Zr. Our calculations also show that Ni can form small clusters on the Ce0.75Zr0.25O2(111) surface; which also locate around the Zr dopant. Due to Ni interactions, surface and inner layers oxygen anions experience important modifications in their geometric positions and the Ni atom deposition results in the partial occupation of 7-coordinated Ce(4f) states. © 2011 American Chemical Society.
Fil: Cova, Federico Hector. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; Argentina
Fil: Garcia Pintos, Delfina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Irigoyen, Beatriz del Luján. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ingeniería. Departamento de Ingeniería Química; Argentina
description We performed DFT+U quantum period calculations to study the characteristics of Ni interactions on/in CeO2-ZrO2 mixed oxide solid solutions. We analyzed the energetics of Ni adsorption and insertion on/in different surface and subsurface sites of the Ce0.25Zr 0.75O2(111) slab, and also the changes in its atomic and electronic structures. The most stable interaction corresponds to a single Ni atom adsorbed on the O-O bridge site, where the nearest-neighbor metal atom is the Zr. Our calculations also show that Ni can form small clusters on the Ce0.75Zr0.25O2(111) surface; which also locate around the Zr dopant. Due to Ni interactions, surface and inner layers oxygen anions experience important modifications in their geometric positions and the Ni atom deposition results in the partial occupation of 7-coordinated Ce(4f) states. © 2011 American Chemical Society.
publishDate 2011
dc.date.none.fl_str_mv 2011-04
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/11336/67787
Cova, Federico Hector; Garcia Pintos, Delfina; Juan, Alfredo; Irigoyen, Beatriz del Luján; A first-principles modeling of Ni interactions on CeO2-ZrO 2 mixed oxide solid solutions; American Chemical Society; Journal of Physical Chemistry C; 115; 15; 4-2011; 7456-7465
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/67787
identifier_str_mv Cova, Federico Hector; Garcia Pintos, Delfina; Juan, Alfredo; Irigoyen, Beatriz del Luján; A first-principles modeling of Ni interactions on CeO2-ZrO 2 mixed oxide solid solutions; American Chemical Society; Journal of Physical Chemistry C; 115; 15; 4-2011; 7456-7465
1932-7447
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://pubs.acs.org/doi/abs/10.1021/jp1108703
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp1108703
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical 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
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score 12.982451

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