Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface

Autores
Simonetti, Sandra Isabel; Ulacco, Sandra Beatriz; Brizuela, Graciela Petra; Juan, Alfredo
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the present work, the Atom Superposition and Electron Delocalization method has been applied in order to study the adsorption of cis-oleic acid on Ni(1 1 1) surface. This molecule presents two active functional groups, C=C (in the middle) and -COOH (at one end). Therefore, it is important to explore adsorption on the metal surface through the C=C bond in a geometry parallel to the surface and also in a vertical one with COOH pointing at Ni atoms. Our results indicate that the parallel geometry is more stable than the vertical one and C=C bond adsorption dominates the process. Energetic results show a strong interaction with the metallic surface. Ni-Ni, C=C, and C-C bonds are weakened upon adsorption because of a bonding interaction between carbons and nickel surface. We found that Ni 5d z 2 and 5d yz orbitals play an important role in the bonding between C p x , p z orbitals and surface, and the same happens with Ni 6p x and Ni 6p z . A small NiH interaction is also detected. © 2012 Elsevier B.V. All rights reserved.
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
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
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
Molecular Orbital Method
Nickel
Oleic Acid
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:11336/72533
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Computational study of cis-oleic acid adsorption on Ni(1 1 1) surfaceSimonetti, Sandra IsabelUlacco, Sandra BeatrizBrizuela, Graciela PetraJuan, AlfredoAdsorptionMolecular Orbital MethodNickelOleic Acidhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2In the present work, the Atom Superposition and Electron Delocalization method has been applied in order to study the adsorption of cis-oleic acid on Ni(1 1 1) surface. This molecule presents two active functional groups, C=C (in the middle) and -COOH (at one end). Therefore, it is important to explore adsorption on the metal surface through the C=C bond in a geometry parallel to the surface and also in a vertical one with COOH pointing at Ni atoms. Our results indicate that the parallel geometry is more stable than the vertical one and C=C bond adsorption dominates the process. Energetic results show a strong interaction with the metallic surface. Ni-Ni, C=C, and C-C bonds are weakened upon adsorption because of a bonding interaction between carbons and nickel surface. We found that Ni 5d z 2 and 5d yz orbitals play an important role in the bonding between C p x , p z orbitals and surface, and the same happens with Ni 6p x and Ni 6p z . A small NiH interaction is also detected. © 2012 Elsevier B.V. All rights reserved.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; 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; 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; ArgentinaElsevier Science2012-05info: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/11336/72533Simonetti, Sandra Isabel; Ulacco, Sandra Beatriz; Brizuela, Graciela Petra; Juan, Alfredo; Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface; Elsevier Science; Applied Surface Science; 258; 15; 5-2012; 5903-59080169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2012.02.136info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0169433212003923info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-05T09:50:58Zoai:ri.conicet.gov.ar:11336/72533instacron: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 09:50:59.023CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface
title Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface
spellingShingle Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface
Simonetti, Sandra Isabel
Adsorption
Molecular Orbital Method
Nickel
Oleic Acid
title_short Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface
title_full Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface
title_fullStr Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface
title_full_unstemmed Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface
title_sort Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface
dc.creator.none.fl_str_mv Simonetti, Sandra Isabel
Ulacco, Sandra Beatriz
Brizuela, Graciela Petra
Juan, Alfredo
author Simonetti, Sandra Isabel
author_facet Simonetti, Sandra Isabel
Ulacco, Sandra Beatriz
Brizuela, Graciela Petra
Juan, Alfredo
author_role author
author2 Ulacco, Sandra Beatriz
Brizuela, Graciela Petra
Juan, Alfredo
author2_role author
author
author
dc.subject.none.fl_str_mv Adsorption
Molecular Orbital Method
Nickel
Oleic Acid
topic Adsorption
Molecular Orbital Method
Nickel
Oleic Acid
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv In the present work, the Atom Superposition and Electron Delocalization method has been applied in order to study the adsorption of cis-oleic acid on Ni(1 1 1) surface. This molecule presents two active functional groups, C=C (in the middle) and -COOH (at one end). Therefore, it is important to explore adsorption on the metal surface through the C=C bond in a geometry parallel to the surface and also in a vertical one with COOH pointing at Ni atoms. Our results indicate that the parallel geometry is more stable than the vertical one and C=C bond adsorption dominates the process. Energetic results show a strong interaction with the metallic surface. Ni-Ni, C=C, and C-C bonds are weakened upon adsorption because of a bonding interaction between carbons and nickel surface. We found that Ni 5d z 2 and 5d yz orbitals play an important role in the bonding between C p x , p z orbitals and surface, and the same happens with Ni 6p x and Ni 6p z . A small NiH interaction is also detected. © 2012 Elsevier B.V. All rights reserved.
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
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
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 In the present work, the Atom Superposition and Electron Delocalization method has been applied in order to study the adsorption of cis-oleic acid on Ni(1 1 1) surface. This molecule presents two active functional groups, C=C (in the middle) and -COOH (at one end). Therefore, it is important to explore adsorption on the metal surface through the C=C bond in a geometry parallel to the surface and also in a vertical one with COOH pointing at Ni atoms. Our results indicate that the parallel geometry is more stable than the vertical one and C=C bond adsorption dominates the process. Energetic results show a strong interaction with the metallic surface. Ni-Ni, C=C, and C-C bonds are weakened upon adsorption because of a bonding interaction between carbons and nickel surface. We found that Ni 5d z 2 and 5d yz orbitals play an important role in the bonding between C p x , p z orbitals and surface, and the same happens with Ni 6p x and Ni 6p z . A small NiH interaction is also detected. © 2012 Elsevier B.V. All rights reserved.
publishDate 2012
dc.date.none.fl_str_mv 2012-05
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/11336/72533
Simonetti, Sandra Isabel; Ulacco, Sandra Beatriz; Brizuela, Graciela Petra; Juan, Alfredo; Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface; Elsevier Science; Applied Surface Science; 258; 15; 5-2012; 5903-5908
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/72533
identifier_str_mv Simonetti, Sandra Isabel; Ulacco, Sandra Beatriz; Brizuela, Graciela Petra; Juan, Alfredo; Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface; Elsevier Science; Applied Surface Science; 258; 15; 5-2012; 5903-5908
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.2012.02.136
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0169433212003923
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 13.121305

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