The electronic structure and bonding of Acetylene on PdGa(110)

Autores
Bechthold, Pablo Ignacio; Sandoval, Mario German; Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Bonivardi, Adrian Lionel; Jasen, Paula Verónica
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have studied the adsorption of acetylene on the PdGa(110) surface by Density Functional Theory calculation. Our results predict the hollow site is the most stable location for the adsorbate. In this site, both Pd and Ga atoms interact with acetylene. This molecule is bonded with the C-C bond almost parallel to the surface. A small tilt angle of 4.1° is computed. The C atoms present a rehybridization from sp -> sp2. This rehybridization is also present in the bridge site but it is not present in the top configuration, where the C-C-H bond angle is about 160°. We computed the total density of state for the system and also the projection on Pd, Ga, C, and H atoms. These plots show a shift to lower energies on C and H projected states, which is an indication of stabilization after adsorption. At the same time, there is a reduction in the density for the Pd atom directly bonded to the C atom. The crystal orbital overlap population curves show an increase in the C-C overlap population (OP) after adsorption; while, the C2H2 rehybridizes to a near sp2 geometry. The acetylene withdraws charge from the surface indicating a donation-adsorption mechanism. The formation of Pd-C and Ga-C bonds and a decrease in OP for Pd-Pd and Pd-Ga bonds are detected. We also found, in the hollow site, a reduction in the C-C bond stretching vibrational frequency. This is an indication of the significant distortion in the adsorbed molecule. We have also found that the C-C bond breaking is unfavorable and that semihydrogenation is 2.27 eV more stable than C2H2 + H2 in the gas phase.
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: Sandoval, Mario German. 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: Gonzalez, Estela Andrea. 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: 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: Bonivardi, Adrian Lionel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina
Fil: Jasen, Paula Verónica. 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
Acetylene
Pdga
Dft
Electronic Structure
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:11336/23080
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/23080
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The electronic structure and bonding of Acetylene on PdGa(110)Bechthold, Pablo IgnacioSandoval, Mario GermanGonzalez, Estela AndreaBrizuela, Graciela PetraBonivardi, Adrian LionelJasen, Paula VerónicaAcetylenePdgaDftElectronic Structurehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We have studied the adsorption of acetylene on the PdGa(110) surface by Density Functional Theory calculation. Our results predict the hollow site is the most stable location for the adsorbate. In this site, both Pd and Ga atoms interact with acetylene. This molecule is bonded with the C-C bond almost parallel to the surface. A small tilt angle of 4.1° is computed. The C atoms present a rehybridization from sp -> sp2. This rehybridization is also present in the bridge site but it is not present in the top configuration, where the C-C-H bond angle is about 160°. We computed the total density of state for the system and also the projection on Pd, Ga, C, and H atoms. These plots show a shift to lower energies on C and H projected states, which is an indication of stabilization after adsorption. At the same time, there is a reduction in the density for the Pd atom directly bonded to the C atom. The crystal orbital overlap population curves show an increase in the C-C overlap population (OP) after adsorption; while, the C2H2 rehybridizes to a near sp2 geometry. The acetylene withdraws charge from the surface indicating a donation-adsorption mechanism. The formation of Pd-C and Ga-C bonds and a decrease in OP for Pd-Pd and Pd-Ga bonds are detected. We also found, in the hollow site, a reduction in the C-C bond stretching vibrational frequency. This is an indication of the significant distortion in the adsorbed molecule. We have also found that the C-C bond breaking is unfavorable and that semihydrogenation is 2.27 eV more stable than C2H2 + H2 in the gas phase.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: Sandoval, Mario German. 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: Gonzalez, Estela Andrea. 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: 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: Bonivardi, Adrian Lionel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; ArgentinaFil: Jasen, Paula Verónica. 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; ArgentinaAmerican Chemical Society2015-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/23080Bechthold, Pablo Ignacio; Sandoval, Mario German; Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Bonivardi, Adrian Lionel; et al.; The electronic structure and bonding of Acetylene on PdGa(110); American Chemical Society; Journal of Physical Chemistry C; 119; 32; 7-2015; 18229-182381932-7447CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b04214info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.5b04214info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:29:25Zoai:ri.conicet.gov.ar:11336/23080instacron: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:34982025-10-15 14:29:25.578CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The electronic structure and bonding of Acetylene on PdGa(110)
title The electronic structure and bonding of Acetylene on PdGa(110)
spellingShingle The electronic structure and bonding of Acetylene on PdGa(110)
Bechthold, Pablo Ignacio
Acetylene
Pdga
Dft
Electronic Structure
title_short The electronic structure and bonding of Acetylene on PdGa(110)
title_full The electronic structure and bonding of Acetylene on PdGa(110)
title_fullStr The electronic structure and bonding of Acetylene on PdGa(110)
title_full_unstemmed The electronic structure and bonding of Acetylene on PdGa(110)
title_sort The electronic structure and bonding of Acetylene on PdGa(110)
dc.creator.none.fl_str_mv Bechthold, Pablo Ignacio
Sandoval, Mario German
Gonzalez, Estela Andrea
Brizuela, Graciela Petra
Bonivardi, Adrian Lionel
Jasen, Paula Verónica
author Bechthold, Pablo Ignacio
author_facet Bechthold, Pablo Ignacio
Sandoval, Mario German
Gonzalez, Estela Andrea
Brizuela, Graciela Petra
Bonivardi, Adrian Lionel
Jasen, Paula Verónica
author_role author
author2 Sandoval, Mario German
Gonzalez, Estela Andrea
Brizuela, Graciela Petra
Bonivardi, Adrian Lionel
Jasen, Paula Verónica
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Acetylene
Pdga
Dft
Electronic Structure
topic Acetylene
Pdga
Dft
Electronic Structure
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 have studied the adsorption of acetylene on the PdGa(110) surface by Density Functional Theory calculation. Our results predict the hollow site is the most stable location for the adsorbate. In this site, both Pd and Ga atoms interact with acetylene. This molecule is bonded with the C-C bond almost parallel to the surface. A small tilt angle of 4.1° is computed. The C atoms present a rehybridization from sp -> sp2. This rehybridization is also present in the bridge site but it is not present in the top configuration, where the C-C-H bond angle is about 160°. We computed the total density of state for the system and also the projection on Pd, Ga, C, and H atoms. These plots show a shift to lower energies on C and H projected states, which is an indication of stabilization after adsorption. At the same time, there is a reduction in the density for the Pd atom directly bonded to the C atom. The crystal orbital overlap population curves show an increase in the C-C overlap population (OP) after adsorption; while, the C2H2 rehybridizes to a near sp2 geometry. The acetylene withdraws charge from the surface indicating a donation-adsorption mechanism. The formation of Pd-C and Ga-C bonds and a decrease in OP for Pd-Pd and Pd-Ga bonds are detected. We also found, in the hollow site, a reduction in the C-C bond stretching vibrational frequency. This is an indication of the significant distortion in the adsorbed molecule. We have also found that the C-C bond breaking is unfavorable and that semihydrogenation is 2.27 eV more stable than C2H2 + H2 in the gas phase.
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: Sandoval, Mario German. 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: Gonzalez, Estela Andrea. 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: 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: Bonivardi, Adrian Lionel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina
Fil: Jasen, Paula Verónica. 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 have studied the adsorption of acetylene on the PdGa(110) surface by Density Functional Theory calculation. Our results predict the hollow site is the most stable location for the adsorbate. In this site, both Pd and Ga atoms interact with acetylene. This molecule is bonded with the C-C bond almost parallel to the surface. A small tilt angle of 4.1° is computed. The C atoms present a rehybridization from sp -> sp2. This rehybridization is also present in the bridge site but it is not present in the top configuration, where the C-C-H bond angle is about 160°. We computed the total density of state for the system and also the projection on Pd, Ga, C, and H atoms. These plots show a shift to lower energies on C and H projected states, which is an indication of stabilization after adsorption. At the same time, there is a reduction in the density for the Pd atom directly bonded to the C atom. The crystal orbital overlap population curves show an increase in the C-C overlap population (OP) after adsorption; while, the C2H2 rehybridizes to a near sp2 geometry. The acetylene withdraws charge from the surface indicating a donation-adsorption mechanism. The formation of Pd-C and Ga-C bonds and a decrease in OP for Pd-Pd and Pd-Ga bonds are detected. We also found, in the hollow site, a reduction in the C-C bond stretching vibrational frequency. This is an indication of the significant distortion in the adsorbed molecule. We have also found that the C-C bond breaking is unfavorable and that semihydrogenation is 2.27 eV more stable than C2H2 + H2 in the gas phase.
publishDate 2015
dc.date.none.fl_str_mv 2015-07
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/11336/23080
Bechthold, Pablo Ignacio; Sandoval, Mario German; Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Bonivardi, Adrian Lionel; et al.; The electronic structure and bonding of Acetylene on PdGa(110); American Chemical Society; Journal of Physical Chemistry C; 119; 32; 7-2015; 18229-18238
1932-7447
CONICET Digital
CONICET
url http://hdl.handle.net/11336/23080
identifier_str_mv Bechthold, Pablo Ignacio; Sandoval, Mario German; Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Bonivardi, Adrian Lionel; et al.; The electronic structure and bonding of Acetylene on PdGa(110); American Chemical Society; Journal of Physical Chemistry C; 119; 32; 7-2015; 18229-18238
1932-7447
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b04214
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcc.5b04214
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
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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 13.22299

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