CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT study

Autores
Bechthold, Pablo Ignacio; Ardenghi, Juan Sebastian; Juan, Alfredo; Gonzalez, Estela Andrea; Jasen, Paula Verónica
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
CO adsorption on (1 0 0), (1 1 1) and (1¯ 1¯ 1)¯ planes is analyzed using density functional theory (DFT) calculations. Changes in the electronic structure of these surfaces and CO bond after adsorption are also addressed here. CO is located on Pd atop geometry with a tilted configuration of 7.8◦ in the (1 0 0) plane, while in the (1 1 1) and (1¯ 1¯ 1)¯ are perpendicular to the surface. No direct interaction of CO with Ga is detected. The overlap population (OP) of Pd-Pd and Pd-Ga bond decreases as the new Pd-CO bond is formed. In all cases, the C-O bond length changes less than 1% compared to the vacuum but its strength decrease about 50% as determined by the changes in the OP. The effect of CO is limited to its first Pd neighbor. Analysis of orbital interaction reveals that Pd-CO bond mainly involves s-s and s-p orbitals with less participation of Pd 4d orbitals. Computed CO vibration frequencies after adsorption shows a red shift from vacuum towards 1972.9, 1990.4 and 1988.6 cm−1 on (1 0 0), (1 1 1) and (1¯ 1¯ 1)¯ planes respectively, following the same trend that experimental data on the PdGa intermetallic compound.
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: Ardenghi, Juan Sebastian. 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
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: 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
Pdga
Dft
Intermetallic Compounds
Co Adsorption
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:11336/29825
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/29825
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT studyBechthold, Pablo IgnacioArdenghi, Juan SebastianJuan, AlfredoGonzalez, Estela AndreaJasen, Paula VerónicaPdgaDftIntermetallic CompoundsCo Adsorptionhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1CO adsorption on (1 0 0), (1 1 1) and (1¯ 1¯ 1)¯ planes is analyzed using density functional theory (DFT) calculations. Changes in the electronic structure of these surfaces and CO bond after adsorption are also addressed here. CO is located on Pd atop geometry with a tilted configuration of 7.8◦ in the (1 0 0) plane, while in the (1 1 1) and (1¯ 1¯ 1)¯ are perpendicular to the surface. No direct interaction of CO with Ga is detected. The overlap population (OP) of Pd-Pd and Pd-Ga bond decreases as the new Pd-CO bond is formed. In all cases, the C-O bond length changes less than 1% compared to the vacuum but its strength decrease about 50% as determined by the changes in the OP. The effect of CO is limited to its first Pd neighbor. Analysis of orbital interaction reveals that Pd-CO bond mainly involves s-s and s-p orbitals with less participation of Pd 4d orbitals. Computed CO vibration frequencies after adsorption shows a red shift from vacuum towards 1972.9, 1990.4 and 1988.6 cm−1 on (1 0 0), (1 1 1) and (1¯ 1¯ 1)¯ planes respectively, following the same trend that experimental data on the PdGa intermetallic compound.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: Ardenghi, Juan Sebastian. 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; 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: 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; ArgentinaElsevier Science2014-01info: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/11336/29825Bechthold, Pablo Ignacio; Ardenghi, Juan Sebastian; Juan, Alfredo; Gonzalez, Estela Andrea; Jasen, Paula Verónica; CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT study; Elsevier Science; Applied Surface Science; 315; 1-2014; 467-4740169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2014.01.074info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433214001147info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:51:07Zoai:ri.conicet.gov.ar:11336/29825instacron: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:34982025-09-03 09:51:08.171CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT study
title CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT study
spellingShingle CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT study
Bechthold, Pablo Ignacio
Pdga
Dft
Intermetallic Compounds
Co Adsorption
title_short CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT study
title_full CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT study
title_fullStr CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT study
title_full_unstemmed CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT study
title_sort CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT study
dc.creator.none.fl_str_mv Bechthold, Pablo Ignacio
Ardenghi, Juan Sebastian
Juan, Alfredo
Gonzalez, Estela Andrea
Jasen, Paula Verónica
author Bechthold, Pablo Ignacio
author_facet Bechthold, Pablo Ignacio
Ardenghi, Juan Sebastian
Juan, Alfredo
Gonzalez, Estela Andrea
Jasen, Paula Verónica
author_role author
author2 Ardenghi, Juan Sebastian
Juan, Alfredo
Gonzalez, Estela Andrea
Jasen, Paula Verónica
author2_role author
author
author
author
dc.subject.none.fl_str_mv Pdga
Dft
Intermetallic Compounds
Co Adsorption
topic Pdga
Dft
Intermetallic Compounds
Co Adsorption
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv CO adsorption on (1 0 0), (1 1 1) and (1¯ 1¯ 1)¯ planes is analyzed using density functional theory (DFT) calculations. Changes in the electronic structure of these surfaces and CO bond after adsorption are also addressed here. CO is located on Pd atop geometry with a tilted configuration of 7.8◦ in the (1 0 0) plane, while in the (1 1 1) and (1¯ 1¯ 1)¯ are perpendicular to the surface. No direct interaction of CO with Ga is detected. The overlap population (OP) of Pd-Pd and Pd-Ga bond decreases as the new Pd-CO bond is formed. In all cases, the C-O bond length changes less than 1% compared to the vacuum but its strength decrease about 50% as determined by the changes in the OP. The effect of CO is limited to its first Pd neighbor. Analysis of orbital interaction reveals that Pd-CO bond mainly involves s-s and s-p orbitals with less participation of Pd 4d orbitals. Computed CO vibration frequencies after adsorption shows a red shift from vacuum towards 1972.9, 1990.4 and 1988.6 cm−1 on (1 0 0), (1 1 1) and (1¯ 1¯ 1)¯ planes respectively, following the same trend that experimental data on the PdGa intermetallic compound.
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: Ardenghi, Juan Sebastian. 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
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: 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 CO adsorption on (1 0 0), (1 1 1) and (1¯ 1¯ 1)¯ planes is analyzed using density functional theory (DFT) calculations. Changes in the electronic structure of these surfaces and CO bond after adsorption are also addressed here. CO is located on Pd atop geometry with a tilted configuration of 7.8◦ in the (1 0 0) plane, while in the (1 1 1) and (1¯ 1¯ 1)¯ are perpendicular to the surface. No direct interaction of CO with Ga is detected. The overlap population (OP) of Pd-Pd and Pd-Ga bond decreases as the new Pd-CO bond is formed. In all cases, the C-O bond length changes less than 1% compared to the vacuum but its strength decrease about 50% as determined by the changes in the OP. The effect of CO is limited to its first Pd neighbor. Analysis of orbital interaction reveals that Pd-CO bond mainly involves s-s and s-p orbitals with less participation of Pd 4d orbitals. Computed CO vibration frequencies after adsorption shows a red shift from vacuum towards 1972.9, 1990.4 and 1988.6 cm−1 on (1 0 0), (1 1 1) and (1¯ 1¯ 1)¯ planes respectively, following the same trend that experimental data on the PdGa intermetallic compound.
publishDate 2014
dc.date.none.fl_str_mv 2014-01
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/11336/29825
Bechthold, Pablo Ignacio; Ardenghi, Juan Sebastian; Juan, Alfredo; Gonzalez, Estela Andrea; Jasen, Paula Verónica; CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT study; Elsevier Science; Applied Surface Science; 315; 1-2014; 467-474
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/29825
identifier_str_mv Bechthold, Pablo Ignacio; Ardenghi, Juan Sebastian; Juan, Alfredo; Gonzalez, Estela Andrea; Jasen, Paula Verónica; CO adsorption on PdGa(1 0 0), (1 1 1) and (1¯1¯1¯) surfaces: a DFT study; Elsevier Science; Applied Surface Science; 315; 1-2014; 467-474
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.2014.01.074
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433214001147
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
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 13.13397

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