Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid Adsorption

Autores
Simonetti, Sandra Isabel; Diez Tortorella, E.; Brizuela, Graciela Petra; Juan, Alfredo
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Vienna Ab-initio Simulation Package (VASP) is employed to study the adsorption of the monounsaturated cis-3-hexenoic acid (cis-C5H9COOH) on a bimetallic surface compound of a Pd-functionalized layer of Pt on Ni(111). The cis-3-hexenoic acid is much distorted on Pt than Pd surface atoms. The molecule interacts through the C = C bond but also presents an important contact via the COOH group; consequently, the carboxyl group results partial dissociate. In addition, Pd favors H removal. The surface-molecule interaction is most stable on Pd-functionalized PtNi(111) (−6.36 eV) than unfunctionalized PtNi(111) (−2.40 eV). Calculations show that Pd atoms stabilize the π modes better than Pt. The overall adsorption energy is a compromise between the distortion energy of the molecule on Pt atoms and the stabilization due to the interaction between the molecule and Pd surface atoms.
Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional; Argentina. 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: Diez Tortorella, E.. Universidad Tecnológica Nacional; 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
Fil: Juan, Alfredo. 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
Catalysis
Computational Chemistry
Elementary Kinetics
Theory
Theory, 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:11336/63314
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid AdsorptionSimonetti, Sandra IsabelDiez Tortorella, E.Brizuela, Graciela PetraJuan, AlfredoAdsorptionCatalysisComputational ChemistryElementary KineticsTheoryTheory, Dfthttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2Vienna Ab-initio Simulation Package (VASP) is employed to study the adsorption of the monounsaturated cis-3-hexenoic acid (cis-C5H9COOH) on a bimetallic surface compound of a Pd-functionalized layer of Pt on Ni(111). The cis-3-hexenoic acid is much distorted on Pt than Pd surface atoms. The molecule interacts through the C = C bond but also presents an important contact via the COOH group; consequently, the carboxyl group results partial dissociate. In addition, Pd favors H removal. The surface-molecule interaction is most stable on Pd-functionalized PtNi(111) (−6.36 eV) than unfunctionalized PtNi(111) (−2.40 eV). Calculations show that Pd atoms stabilize the π modes better than Pt. The overall adsorption energy is a compromise between the distortion energy of the molecule on Pt atoms and the stabilization due to the interaction between the molecule and Pd surface atoms.Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional; Argentina. 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: Diez Tortorella, E.. Universidad Tecnológica Nacional; 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; ArgentinaFil: Juan, Alfredo. 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; ArgentinaSpringer2017-01info: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/11336/63314Simonetti, Sandra Isabel; Diez Tortorella, E.; Brizuela, Graciela Petra; Juan, Alfredo; Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid Adsorption; Springer; Catalysis Letters; 147; 1; 1-2017; 58-611011-372X1572-879XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1007/s10562-016-1898-zinfo:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs10562-016-1898-zinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:55:45Zoai:ri.conicet.gov.ar:11336/63314instacron: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 09:55:46.004CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid Adsorption
title Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid Adsorption
spellingShingle Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid Adsorption
Simonetti, Sandra Isabel
Adsorption
Catalysis
Computational Chemistry
Elementary Kinetics
Theory
Theory, Dft
title_short Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid Adsorption
title_full Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid Adsorption
title_fullStr Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid Adsorption
title_full_unstemmed Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid Adsorption
title_sort Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid Adsorption
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 Adsorption
Catalysis
Computational Chemistry
Elementary Kinetics
Theory
Theory, Dft
topic Adsorption
Catalysis
Computational Chemistry
Elementary Kinetics
Theory
Theory, Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv Vienna Ab-initio Simulation Package (VASP) is employed to study the adsorption of the monounsaturated cis-3-hexenoic acid (cis-C5H9COOH) on a bimetallic surface compound of a Pd-functionalized layer of Pt on Ni(111). The cis-3-hexenoic acid is much distorted on Pt than Pd surface atoms. The molecule interacts through the C = C bond but also presents an important contact via the COOH group; consequently, the carboxyl group results partial dissociate. In addition, Pd favors H removal. The surface-molecule interaction is most stable on Pd-functionalized PtNi(111) (−6.36 eV) than unfunctionalized PtNi(111) (−2.40 eV). Calculations show that Pd atoms stabilize the π modes better than Pt. The overall adsorption energy is a compromise between the distortion energy of the molecule on Pt atoms and the stabilization due to the interaction between the molecule and Pd surface atoms.
Fil: Simonetti, Sandra Isabel. Universidad Tecnológica Nacional; Argentina. 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: Diez Tortorella, E.. Universidad Tecnológica Nacional; 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
Fil: Juan, Alfredo. 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 Vienna Ab-initio Simulation Package (VASP) is employed to study the adsorption of the monounsaturated cis-3-hexenoic acid (cis-C5H9COOH) on a bimetallic surface compound of a Pd-functionalized layer of Pt on Ni(111). The cis-3-hexenoic acid is much distorted on Pt than Pd surface atoms. The molecule interacts through the C = C bond but also presents an important contact via the COOH group; consequently, the carboxyl group results partial dissociate. In addition, Pd favors H removal. The surface-molecule interaction is most stable on Pd-functionalized PtNi(111) (−6.36 eV) than unfunctionalized PtNi(111) (−2.40 eV). Calculations show that Pd atoms stabilize the π modes better than Pt. The overall adsorption energy is a compromise between the distortion energy of the molecule on Pt atoms and the stabilization due to the interaction between the molecule and Pd surface atoms.
publishDate 2017
dc.date.none.fl_str_mv 2017-01
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/11336/63314
Simonetti, Sandra Isabel; Diez Tortorella, E.; Brizuela, Graciela Petra; Juan, Alfredo; Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid Adsorption; Springer; Catalysis Letters; 147; 1; 1-2017; 58-61
1011-372X
1572-879X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/63314
identifier_str_mv Simonetti, Sandra Isabel; Diez Tortorella, E.; Brizuela, Graciela Petra; Juan, Alfredo; Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid Adsorption; Springer; Catalysis Letters; 147; 1; 1-2017; 58-61
1011-372X
1572-879X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1007/s10562-016-1898-z
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs10562-016-1898-z
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 Springer
publisher.none.fl_str_mv Springer
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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