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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/67787
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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 Técnicas2025-09-29T10:33:14Zoai: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:34982025-09-29 10:33:15.105CONICET 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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13.070432 |