DFT study of CO adsorption on Pd-SnO2(110) surfaces

Autores
Bechthold, Pablo Ignacio; Pronsato, Maria Estela; Pistonesi, Carolina
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We studied the effect of Pd on the adsorption of CO on the tin oxide surface SnO2(110) by Density Functional Theory calculations. Molecular CO adsorbs more strongly in the presence of Pd pre-deposited on the surface. The most stable adsorption sites are those bonded to the Pd atom near a Pd top position on a tilted configuration. In this case the C-O distance increases, producing a bond weakening, and the calculated stretching frequency decreases. Analysis of the atomic orbital interactions reveals that Pd-CO bonding involves C s - O p and p orbitals from CO, with Pd d orbitals. For CO sites bonded to Pd, CO bonds to the surface producing a weakening on the surface Pd-O bond. The electronic configuration analysis shows that in all cases the CO molecule withdraws charge from the surface.
Fil: Bechthold, Pablo Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Pronsato, Maria Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Pistonesi, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Materia
Carbon Monoxide
Palladium
Tin Oxide
Dft
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:11336/47637
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling DFT study of CO adsorption on Pd-SnO2(110) surfacesBechthold, Pablo IgnacioPronsato, Maria EstelaPistonesi, CarolinaCarbon MonoxidePalladiumTin OxideDfthttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We studied the effect of Pd on the adsorption of CO on the tin oxide surface SnO2(110) by Density Functional Theory calculations. Molecular CO adsorbs more strongly in the presence of Pd pre-deposited on the surface. The most stable adsorption sites are those bonded to the Pd atom near a Pd top position on a tilted configuration. In this case the C-O distance increases, producing a bond weakening, and the calculated stretching frequency decreases. Analysis of the atomic orbital interactions reveals that Pd-CO bonding involves C s - O p and p orbitals from CO, with Pd d orbitals. For CO sites bonded to Pd, CO bonds to the surface producing a weakening on the surface Pd-O bond. The electronic configuration analysis shows that in all cases the CO molecule withdraws charge from the surface.Fil: Bechthold, Pablo Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Pronsato, Maria Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Pistonesi, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaElsevier Science2015-08info: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/11336/47637Bechthold, Pablo Ignacio; Pronsato, Maria Estela; Pistonesi, Carolina; DFT study of CO adsorption on Pd-SnO2(110) surfaces; Elsevier Science; Applied Surface Science; 347; 8-2015; 291-2980169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2015.03.149info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S016943321500745Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:06:28Zoai:ri.conicet.gov.ar:11336/47637instacron: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:34982025-09-10 13:06:29.057CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT study of CO adsorption on Pd-SnO2(110) surfaces
title DFT study of CO adsorption on Pd-SnO2(110) surfaces
spellingShingle DFT study of CO adsorption on Pd-SnO2(110) surfaces
Bechthold, Pablo Ignacio
Carbon Monoxide
Palladium
Tin Oxide
Dft
title_short DFT study of CO adsorption on Pd-SnO2(110) surfaces
title_full DFT study of CO adsorption on Pd-SnO2(110) surfaces
title_fullStr DFT study of CO adsorption on Pd-SnO2(110) surfaces
title_full_unstemmed DFT study of CO adsorption on Pd-SnO2(110) surfaces
title_sort DFT study of CO adsorption on Pd-SnO2(110) surfaces
dc.creator.none.fl_str_mv Bechthold, Pablo Ignacio
Pronsato, Maria Estela
Pistonesi, Carolina
author Bechthold, Pablo Ignacio
author_facet Bechthold, Pablo Ignacio
Pronsato, Maria Estela
Pistonesi, Carolina
author_role author
author2 Pronsato, Maria Estela
Pistonesi, Carolina
author2_role author
author
dc.subject.none.fl_str_mv Carbon Monoxide
Palladium
Tin Oxide
Dft
topic Carbon Monoxide
Palladium
Tin Oxide
Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We studied the effect of Pd on the adsorption of CO on the tin oxide surface SnO2(110) by Density Functional Theory calculations. Molecular CO adsorbs more strongly in the presence of Pd pre-deposited on the surface. The most stable adsorption sites are those bonded to the Pd atom near a Pd top position on a tilted configuration. In this case the C-O distance increases, producing a bond weakening, and the calculated stretching frequency decreases. Analysis of the atomic orbital interactions reveals that Pd-CO bonding involves C s - O p and p orbitals from CO, with Pd d orbitals. For CO sites bonded to Pd, CO bonds to the surface producing a weakening on the surface Pd-O bond. The electronic configuration analysis shows that in all cases the CO molecule withdraws charge from the surface.
Fil: Bechthold, Pablo Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Pronsato, Maria Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Pistonesi, Carolina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
description We studied the effect of Pd on the adsorption of CO on the tin oxide surface SnO2(110) by Density Functional Theory calculations. Molecular CO adsorbs more strongly in the presence of Pd pre-deposited on the surface. The most stable adsorption sites are those bonded to the Pd atom near a Pd top position on a tilted configuration. In this case the C-O distance increases, producing a bond weakening, and the calculated stretching frequency decreases. Analysis of the atomic orbital interactions reveals that Pd-CO bonding involves C s - O p and p orbitals from CO, with Pd d orbitals. For CO sites bonded to Pd, CO bonds to the surface producing a weakening on the surface Pd-O bond. The electronic configuration analysis shows that in all cases the CO molecule withdraws charge from the surface.
publishDate 2015
dc.date.none.fl_str_mv 2015-08
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/11336/47637
Bechthold, Pablo Ignacio; Pronsato, Maria Estela; Pistonesi, Carolina; DFT study of CO adsorption on Pd-SnO2(110) surfaces; Elsevier Science; Applied Surface Science; 347; 8-2015; 291-298
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/47637
identifier_str_mv Bechthold, Pablo Ignacio; Pronsato, Maria Estela; Pistonesi, Carolina; DFT study of CO adsorption on Pd-SnO2(110) surfaces; Elsevier Science; Applied Surface Science; 347; 8-2015; 291-298
0169-4332
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.apsusc.2015.03.149
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S016943321500745X
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 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 12.993085

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