A bonding study of CO-benzene co-adsorption on Rh(1 1 1)

Autores
Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Juan, Alfredo; Jasen, Paula Verónica
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The co-adsorption of carbon monoxide and benzene on Rh(1 1 1) has been studied using density functional calculations. We used the ordered p(3 × 30) surface unit cell for the study. Besides, a comparison of the co-adsorption with CO and benzene two-dimensional networks is also given. The hydrogen of the benzene ring presents a bonding angle of 26°. The electronic structure reveals that the CO does not interact with benzene. Regarding the bonding, the Rh-Rh overlap population decreases 36.7% after co-adsorption, which is almost, the same decrease after CO adsorption. The CO-benzene interaction is very weak and a small Hbenzene-CCO OP of 0.001 is detected.
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: 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: 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
Benzene
Co-Adsorption
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:11336/68627
Acceder
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network_name_str CONICET Digital (CONICET)
spelling A bonding study of CO-benzene co-adsorption on Rh(1 1 1)Gonzalez, Estela AndreaBrizuela, Graciela PetraJuan, AlfredoJasen, Paula VerónicaBenzeneCo-AdsorptionDftElectronic Structurehttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2The co-adsorption of carbon monoxide and benzene on Rh(1 1 1) has been studied using density functional calculations. We used the ordered p(3 × 30) surface unit cell for the study. Besides, a comparison of the co-adsorption with CO and benzene two-dimensional networks is also given. The hydrogen of the benzene ring presents a bonding angle of 26°. The electronic structure reveals that the CO does not interact with benzene. Regarding the bonding, the Rh-Rh overlap population decreases 36.7% after co-adsorption, which is almost, the same decrease after CO adsorption. The CO-benzene interaction is very weak and a small Hbenzene-CCO OP of 0.001 is detected.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; 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; 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 Science2010-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/68627Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Juan, Alfredo; Jasen, Paula Verónica; A bonding study of CO-benzene co-adsorption on Rh(1 1 1); Elsevier Science; Journal of Molecular Catalysis A: Chemical; 323; 1-2; 5-2010; 23-271381-1169CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1381116910000944info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molcata.2010.02.031info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:03:28Zoai:ri.conicet.gov.ar:11336/68627instacron: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:34982025-10-22 12:03:28.901CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A bonding study of CO-benzene co-adsorption on Rh(1 1 1)
title A bonding study of CO-benzene co-adsorption on Rh(1 1 1)
spellingShingle A bonding study of CO-benzene co-adsorption on Rh(1 1 1)
Gonzalez, Estela Andrea
Benzene
Co-Adsorption
Dft
Electronic Structure
title_short A bonding study of CO-benzene co-adsorption on Rh(1 1 1)
title_full A bonding study of CO-benzene co-adsorption on Rh(1 1 1)
title_fullStr A bonding study of CO-benzene co-adsorption on Rh(1 1 1)
title_full_unstemmed A bonding study of CO-benzene co-adsorption on Rh(1 1 1)
title_sort A bonding study of CO-benzene co-adsorption on Rh(1 1 1)
dc.creator.none.fl_str_mv Gonzalez, Estela Andrea
Brizuela, Graciela Petra
Juan, Alfredo
Jasen, Paula Verónica
author Gonzalez, Estela Andrea
author_facet Gonzalez, Estela Andrea
Brizuela, Graciela Petra
Juan, Alfredo
Jasen, Paula Verónica
author_role author
author2 Brizuela, Graciela Petra
Juan, Alfredo
Jasen, Paula Verónica
author2_role author
author
author
dc.subject.none.fl_str_mv Benzene
Co-Adsorption
Dft
Electronic Structure
topic Benzene
Co-Adsorption
Dft
Electronic Structure
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The co-adsorption of carbon monoxide and benzene on Rh(1 1 1) has been studied using density functional calculations. We used the ordered p(3 × 30) surface unit cell for the study. Besides, a comparison of the co-adsorption with CO and benzene two-dimensional networks is also given. The hydrogen of the benzene ring presents a bonding angle of 26°. The electronic structure reveals that the CO does not interact with benzene. Regarding the bonding, the Rh-Rh overlap population decreases 36.7% after co-adsorption, which is almost, the same decrease after CO adsorption. The CO-benzene interaction is very weak and a small Hbenzene-CCO OP of 0.001 is detected.
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: 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: 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 The co-adsorption of carbon monoxide and benzene on Rh(1 1 1) has been studied using density functional calculations. We used the ordered p(3 × 30) surface unit cell for the study. Besides, a comparison of the co-adsorption with CO and benzene two-dimensional networks is also given. The hydrogen of the benzene ring presents a bonding angle of 26°. The electronic structure reveals that the CO does not interact with benzene. Regarding the bonding, the Rh-Rh overlap population decreases 36.7% after co-adsorption, which is almost, the same decrease after CO adsorption. The CO-benzene interaction is very weak and a small Hbenzene-CCO OP of 0.001 is detected.
publishDate 2010
dc.date.none.fl_str_mv 2010-05
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/11336/68627
Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Juan, Alfredo; Jasen, Paula Verónica; A bonding study of CO-benzene co-adsorption on Rh(1 1 1); Elsevier Science; Journal of Molecular Catalysis A: Chemical; 323; 1-2; 5-2010; 23-27
1381-1169
CONICET Digital
CONICET
url http://hdl.handle.net/11336/68627
identifier_str_mv Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Juan, Alfredo; Jasen, Paula Verónica; A bonding study of CO-benzene co-adsorption on Rh(1 1 1); Elsevier Science; Journal of Molecular Catalysis A: Chemical; 323; 1-2; 5-2010; 23-27
1381-1169
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1381116910000944
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molcata.2010.02.031
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
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 12.982451

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