Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT study

Autores
Simonetti, Sandra Isabel; Diez Tortorella, E.; Brizuela, Graciela Petra; Juan, Alfredo
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The interest to study the bimetallic surfaces falls on the significant differences properties with respect to their pure components. In this work, the density functional theory (DFT) is used to study bimetallic surface compounds of a monolayer of Pt on Ni(1 1 1) and their interaction with an organic acid molecule, the cis-3-hexenoic acid. We have found significant major properties for the PtNi(1 1 1) than Ni(1 1 1) catalyst. The PtNi(1 1 1) surface is more active on the preservation of the double carbon?carbon bond of the original organic acid. The hydrogenolysis is not being promoted suggesting that the catalyst could be adequate for the industrial oils hydrogenation. The remarkable property of PtNi(1 1 1) is that it is active to the conversion from the unsaturated acid to alcohol.
Fil: Simonetti, Sandra Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur; Argentina
Fil: Diez Tortorella, E.. Universidad Tecnológica Nacional; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur; Argentina
Materia
Bimetallic Surface
Selective Absorption
Computational
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:11336/47634
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT studySimonetti, Sandra IsabelDiez Tortorella, E.Brizuela, Graciela PetraJuan, AlfredoBimetallic SurfaceSelective AbsorptionComputationalhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The interest to study the bimetallic surfaces falls on the significant differences properties with respect to their pure components. In this work, the density functional theory (DFT) is used to study bimetallic surface compounds of a monolayer of Pt on Ni(1 1 1) and their interaction with an organic acid molecule, the cis-3-hexenoic acid. We have found significant major properties for the PtNi(1 1 1) than Ni(1 1 1) catalyst. The PtNi(1 1 1) surface is more active on the preservation of the double carbon?carbon bond of the original organic acid. The hydrogenolysis is not being promoted suggesting that the catalyst could be adequate for the industrial oils hydrogenation. The remarkable property of PtNi(1 1 1) is that it is active to the conversion from the unsaturated acid to alcohol.Fil: Simonetti, Sandra Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur; ArgentinaFil: Diez Tortorella, E.. Universidad Tecnológica Nacional; ArgentinaFil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur; ArgentinaFil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur; ArgentinaElsevier Science2015-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/47634Simonetti, Sandra Isabel; Diez Tortorella, E.; Brizuela, Graciela Petra; Juan, Alfredo; Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT study; Elsevier Science; Applied Surface Science; 353; 10-2015; 1164-11690169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2015.06.115info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0169433215014622info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:28:14Zoai:ri.conicet.gov.ar:11336/47634instacron: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 10:28:15.042CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT study
title Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT study
spellingShingle Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT study
Simonetti, Sandra Isabel
Bimetallic Surface
Selective Absorption
Computational
title_short Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT study
title_full Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT study
title_fullStr Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT study
title_full_unstemmed Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT study
title_sort Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT study
dc.creator.none.fl_str_mv Simonetti, Sandra Isabel
Diez Tortorella, E.
Brizuela, Graciela Petra
Juan, Alfredo
author Simonetti, Sandra Isabel
author_facet Simonetti, Sandra Isabel
Diez Tortorella, E.
Brizuela, Graciela Petra
Juan, Alfredo
author_role author
author2 Diez Tortorella, E.
Brizuela, Graciela Petra
Juan, Alfredo
author2_role author
author
author
dc.subject.none.fl_str_mv Bimetallic Surface
Selective Absorption
Computational
topic Bimetallic Surface
Selective Absorption
Computational
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The interest to study the bimetallic surfaces falls on the significant differences properties with respect to their pure components. In this work, the density functional theory (DFT) is used to study bimetallic surface compounds of a monolayer of Pt on Ni(1 1 1) and their interaction with an organic acid molecule, the cis-3-hexenoic acid. We have found significant major properties for the PtNi(1 1 1) than Ni(1 1 1) catalyst. The PtNi(1 1 1) surface is more active on the preservation of the double carbon?carbon bond of the original organic acid. The hydrogenolysis is not being promoted suggesting that the catalyst could be adequate for the industrial oils hydrogenation. The remarkable property of PtNi(1 1 1) is that it is active to the conversion from the unsaturated acid to alcohol.
Fil: Simonetti, Sandra Isabel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur; Argentina
Fil: Diez Tortorella, E.. Universidad Tecnológica Nacional; Argentina
Fil: Brizuela, Graciela Petra. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur; Argentina
Fil: Juan, Alfredo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional del Sur; Argentina
description The interest to study the bimetallic surfaces falls on the significant differences properties with respect to their pure components. In this work, the density functional theory (DFT) is used to study bimetallic surface compounds of a monolayer of Pt on Ni(1 1 1) and their interaction with an organic acid molecule, the cis-3-hexenoic acid. We have found significant major properties for the PtNi(1 1 1) than Ni(1 1 1) catalyst. The PtNi(1 1 1) surface is more active on the preservation of the double carbon?carbon bond of the original organic acid. The hydrogenolysis is not being promoted suggesting that the catalyst could be adequate for the industrial oils hydrogenation. The remarkable property of PtNi(1 1 1) is that it is active to the conversion from the unsaturated acid to alcohol.
publishDate 2015
dc.date.none.fl_str_mv 2015-10
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/11336/47634
Simonetti, Sandra Isabel; Diez Tortorella, E.; Brizuela, Graciela Petra; Juan, Alfredo; Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT study; Elsevier Science; Applied Surface Science; 353; 10-2015; 1164-1169
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/47634
identifier_str_mv Simonetti, Sandra Isabel; Diez Tortorella, E.; Brizuela, Graciela Petra; Juan, Alfredo; Characterization of the PtNi(111) surface and their influence on the selectivity of CC and COOH bonds: A DFT study; Elsevier Science; Applied Surface Science; 353; 10-2015; 1164-1169
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.2015.06.115
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0169433215014622
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 13.070432

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