Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption

Autores
Simonetti, Sandra Isabel; Martirena, M.; Ulacco, Sandra Beatriz; Brizuela, Graciela Petra
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The study of the cis-oleic acid adsorption, on clean and promoted (K, Mg, Co, B or Pd) PtNi(1 1 1) surface was performed by quatum chemical calculations. The oleic acid adsorption on PtNi(1 1 1) surface shows a weak molecule–surface interaction. No preferential site for C C adsorption is computed and only the C O adsorption is favored on the clean PtNi(1 1 1) surface. The adsorption properties of the PtNi(1 1 1) are improved by promoters. The stability of the system is increased and the C C/surface distances are reduced when promoters are present. Among the considered promoters, Co has the best performance in terms of system stability. The lowest C p orbital substantially interacts with Pt and Co s, p and d orbitals. The change electron density of metal centers, enhance the C C adsorption being the Pt–C interaction the more favored. After adsorption, the strength of the C C, Pt Pt and Pt Co bonds decrease while a molecule–surface bond is formed.
Fil: Simonetti, Sandra Isabel. 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. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina
Fil: Martirena, M.. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina
Fil: Ulacco, Sandra Beatriz. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina
Fil: Brizuela, Graciela Petra. 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
ADSORPTION
NICKEL
OLEIC ACID
PLATINUM
PROMOTER
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/2066
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/2066
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorptionSimonetti, Sandra IsabelMartirena, M.Ulacco, Sandra BeatrizBrizuela, Graciela PetraADSORPTIONNICKELOLEIC ACIDPLATINUMPROMOTERhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2The study of the cis-oleic acid adsorption, on clean and promoted (K, Mg, Co, B or Pd) PtNi(1 1 1) surface was performed by quatum chemical calculations. The oleic acid adsorption on PtNi(1 1 1) surface shows a weak molecule–surface interaction. No preferential site for C C adsorption is computed and only the C O adsorption is favored on the clean PtNi(1 1 1) surface. The adsorption properties of the PtNi(1 1 1) are improved by promoters. The stability of the system is increased and the C C/surface distances are reduced when promoters are present. Among the considered promoters, Co has the best performance in terms of system stability. The lowest C p orbital substantially interacts with Pt and Co s, p and d orbitals. The change electron density of metal centers, enhance the C C adsorption being the Pt–C interaction the more favored. After adsorption, the strength of the C C, Pt Pt and Pt Co bonds decrease while a molecule–surface bond is formed.Fil: Simonetti, Sandra Isabel. 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. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; ArgentinaFil: Martirena, M.. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; ArgentinaFil: Ulacco, Sandra Beatriz. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; ArgentinaFil: Brizuela, Graciela Petra. 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 Science2013-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2066Simonetti, Sandra Isabel; Martirena, M.; Ulacco, Sandra Beatriz; Brizuela, Graciela Petra; Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption; Elsevier Science; Applied Surface Science; 264; 1-1-2013; 305-3110169-4332enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433212017424info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2012.10.017info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-05T10:25:40Zoai:ri.conicet.gov.ar:11336/2066instacron: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:34982025-11-05 10:25:40.498CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption
title Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption
spellingShingle Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption
Simonetti, Sandra Isabel
ADSORPTION
NICKEL
OLEIC ACID
PLATINUM
PROMOTER
title_short Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption
title_full Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption
title_fullStr Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption
title_full_unstemmed Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption
title_sort Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption
dc.creator.none.fl_str_mv Simonetti, Sandra Isabel
Martirena, M.
Ulacco, Sandra Beatriz
Brizuela, Graciela Petra
author Simonetti, Sandra Isabel
author_facet Simonetti, Sandra Isabel
Martirena, M.
Ulacco, Sandra Beatriz
Brizuela, Graciela Petra
author_role author
author2 Martirena, M.
Ulacco, Sandra Beatriz
Brizuela, Graciela Petra
author2_role author
author
author
dc.subject.none.fl_str_mv ADSORPTION
NICKEL
OLEIC ACID
PLATINUM
PROMOTER
topic ADSORPTION
NICKEL
OLEIC ACID
PLATINUM
PROMOTER
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 study of the cis-oleic acid adsorption, on clean and promoted (K, Mg, Co, B or Pd) PtNi(1 1 1) surface was performed by quatum chemical calculations. The oleic acid adsorption on PtNi(1 1 1) surface shows a weak molecule–surface interaction. No preferential site for C C adsorption is computed and only the C O adsorption is favored on the clean PtNi(1 1 1) surface. The adsorption properties of the PtNi(1 1 1) are improved by promoters. The stability of the system is increased and the C C/surface distances are reduced when promoters are present. Among the considered promoters, Co has the best performance in terms of system stability. The lowest C p orbital substantially interacts with Pt and Co s, p and d orbitals. The change electron density of metal centers, enhance the C C adsorption being the Pt–C interaction the more favored. After adsorption, the strength of the C C, Pt Pt and Pt Co bonds decrease while a molecule–surface bond is formed.
Fil: Simonetti, Sandra Isabel. 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. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina
Fil: Martirena, M.. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina
Fil: Ulacco, Sandra Beatriz. Universidad Tecnológica Nacional. Facultad Regional Bahía Blanca; Argentina
Fil: Brizuela, Graciela Petra. 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 The study of the cis-oleic acid adsorption, on clean and promoted (K, Mg, Co, B or Pd) PtNi(1 1 1) surface was performed by quatum chemical calculations. The oleic acid adsorption on PtNi(1 1 1) surface shows a weak molecule–surface interaction. No preferential site for C C adsorption is computed and only the C O adsorption is favored on the clean PtNi(1 1 1) surface. The adsorption properties of the PtNi(1 1 1) are improved by promoters. The stability of the system is increased and the C C/surface distances are reduced when promoters are present. Among the considered promoters, Co has the best performance in terms of system stability. The lowest C p orbital substantially interacts with Pt and Co s, p and d orbitals. The change electron density of metal centers, enhance the C C adsorption being the Pt–C interaction the more favored. After adsorption, the strength of the C C, Pt Pt and Pt Co bonds decrease while a molecule–surface bond is formed.
publishDate 2013
dc.date.none.fl_str_mv 2013-01-01
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/11336/2066
Simonetti, Sandra Isabel; Martirena, M.; Ulacco, Sandra Beatriz; Brizuela, Graciela Petra; Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption; Elsevier Science; Applied Surface Science; 264; 1-1-2013; 305-311
0169-4332
url http://hdl.handle.net/11336/2066
identifier_str_mv Simonetti, Sandra Isabel; Martirena, M.; Ulacco, Sandra Beatriz; Brizuela, Graciela Petra; Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption; Elsevier Science; Applied Surface Science; 264; 1-1-2013; 305-311
0169-4332
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433212017424
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2012.10.017
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/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
_version_ 1847977898248503296
score 13.087074

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