DFT study of benzene and CO co-adsorption on PtCo(1 1 1)
- Autores
- Orazi, Valeria; Ardenghi, Juan Sebastian; Bechthold, Pablo Ignacio; Jasen, Paula Verónica; Pronsato, Maria Estela; Gonzalez, Estela Andrea
- Año de publicación
- 2014
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Co-adsorption of benzene and CO on PtCo(1 1 1) surface at low coverage is studied using density functional theory calculations. We investigated the PtCo FCT alloy surface with a uniform distribution. The most favorable site for CO is top on a Pt atom whereas for benzene is an HCP hollow site (formed by 2 Pt atoms and 1 Co atom). The co-adsorption energy is -1.62 eV. The calculations indicate a CO molecule with a ∼4 tilt angle with the normal to the surface. The most important bond is PtC CO , as revealed by overlap population analysis. A very small CO-benzene interaction is also detected. The vibrational frequencies of adsorbed benzene and CO were also computed.
Fil: Orazi, Valeria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. 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; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;
Fil: Bechthold, Pablo Ignacio. Universidad Nacional del Sur. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. 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; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;
Fil: Pronsato, Maria Estela. Universidad Nacional del Sur. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. 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; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina; - Materia
-
BENZENE
CO
DFT
ELECTRONIC STRUCTURE
PTCO - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/2058
Ver los metadatos del registro completo
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DFT study of benzene and CO co-adsorption on PtCo(1 1 1)Orazi, ValeriaArdenghi, Juan SebastianBechthold, Pablo IgnacioJasen, Paula VerónicaPronsato, Maria EstelaGonzalez, Estela AndreaBENZENECODFTELECTRONIC STRUCTUREPTCOhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Co-adsorption of benzene and CO on PtCo(1 1 1) surface at low coverage is studied using density functional theory calculations. We investigated the PtCo FCT alloy surface with a uniform distribution. The most favorable site for CO is top on a Pt atom whereas for benzene is an HCP hollow site (formed by 2 Pt atoms and 1 Co atom). The co-adsorption energy is -1.62 eV. The calculations indicate a CO molecule with a ∼4 tilt angle with the normal to the surface. The most important bond is PtC CO , as revealed by overlap population analysis. A very small CO-benzene interaction is also detected. The vibrational frequencies of adsorbed benzene and CO were also computed.Fil: Orazi, Valeria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. 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; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;Fil: Bechthold, Pablo Ignacio. Universidad Nacional del Sur. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. 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; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;Fil: Pronsato, Maria Estela. Universidad Nacional del Sur. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. 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; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina;Elsevier Science2014-01-19info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2058Orazi, Valeria; Ardenghi, Juan Sebastian; Bechthold, Pablo Ignacio; Jasen, Paula Verónica; Pronsato, Maria Estela; et al.; DFT study of benzene and CO co-adsorption on PtCo(1 1 1); Elsevier Science; Applied Surface Science; 289; 19-1-2014; 502-5100169-4332enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433213021004info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2013.11.023info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:36:23Zoai:ri.conicet.gov.ar:11336/2058instacron: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 09:36:23.242CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
DFT study of benzene and CO co-adsorption on PtCo(1 1 1) |
| title |
DFT study of benzene and CO co-adsorption on PtCo(1 1 1) |
| spellingShingle |
DFT study of benzene and CO co-adsorption on PtCo(1 1 1) Orazi, Valeria BENZENE CO DFT ELECTRONIC STRUCTURE PTCO |
| title_short |
DFT study of benzene and CO co-adsorption on PtCo(1 1 1) |
| title_full |
DFT study of benzene and CO co-adsorption on PtCo(1 1 1) |
| title_fullStr |
DFT study of benzene and CO co-adsorption on PtCo(1 1 1) |
| title_full_unstemmed |
DFT study of benzene and CO co-adsorption on PtCo(1 1 1) |
| title_sort |
DFT study of benzene and CO co-adsorption on PtCo(1 1 1) |
| dc.creator.none.fl_str_mv |
Orazi, Valeria Ardenghi, Juan Sebastian Bechthold, Pablo Ignacio Jasen, Paula Verónica Pronsato, Maria Estela Gonzalez, Estela Andrea |
| author |
Orazi, Valeria |
| author_facet |
Orazi, Valeria Ardenghi, Juan Sebastian Bechthold, Pablo Ignacio Jasen, Paula Verónica Pronsato, Maria Estela Gonzalez, Estela Andrea |
| author_role |
author |
| author2 |
Ardenghi, Juan Sebastian Bechthold, Pablo Ignacio Jasen, Paula Verónica Pronsato, Maria Estela Gonzalez, Estela Andrea |
| author2_role |
author author author author author |
| dc.subject.none.fl_str_mv |
BENZENE CO DFT ELECTRONIC STRUCTURE PTCO |
| topic |
BENZENE CO DFT ELECTRONIC STRUCTURE PTCO |
| 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 of benzene and CO on PtCo(1 1 1) surface at low coverage is studied using density functional theory calculations. We investigated the PtCo FCT alloy surface with a uniform distribution. The most favorable site for CO is top on a Pt atom whereas for benzene is an HCP hollow site (formed by 2 Pt atoms and 1 Co atom). The co-adsorption energy is -1.62 eV. The calculations indicate a CO molecule with a ∼4 tilt angle with the normal to the surface. The most important bond is PtC CO , as revealed by overlap population analysis. A very small CO-benzene interaction is also detected. The vibrational frequencies of adsorbed benzene and CO were also computed. Fil: Orazi, Valeria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. 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; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina; Fil: Bechthold, Pablo Ignacio. Universidad Nacional del Sur. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. 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; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina; Fil: Pronsato, Maria Estela. Universidad Nacional del Sur. Departamento de Física; Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. 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; Argentina; Universidad Nacional del Sur. Departamento de Física; Argentina; |
| description |
Co-adsorption of benzene and CO on PtCo(1 1 1) surface at low coverage is studied using density functional theory calculations. We investigated the PtCo FCT alloy surface with a uniform distribution. The most favorable site for CO is top on a Pt atom whereas for benzene is an HCP hollow site (formed by 2 Pt atoms and 1 Co atom). The co-adsorption energy is -1.62 eV. The calculations indicate a CO molecule with a ∼4 tilt angle with the normal to the surface. The most important bond is PtC CO , as revealed by overlap population analysis. A very small CO-benzene interaction is also detected. The vibrational frequencies of adsorbed benzene and CO were also computed. |
| publishDate |
2014 |
| dc.date.none.fl_str_mv |
2014-01-19 |
| 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/11336/2058 Orazi, Valeria; Ardenghi, Juan Sebastian; Bechthold, Pablo Ignacio; Jasen, Paula Verónica; Pronsato, Maria Estela; et al.; DFT study of benzene and CO co-adsorption on PtCo(1 1 1); Elsevier Science; Applied Surface Science; 289; 19-1-2014; 502-510 0169-4332 |
| url |
http://hdl.handle.net/11336/2058 |
| identifier_str_mv |
Orazi, Valeria; Ardenghi, Juan Sebastian; Bechthold, Pablo Ignacio; Jasen, Paula Verónica; Pronsato, Maria Estela; et al.; DFT study of benzene and CO co-adsorption on PtCo(1 1 1); Elsevier Science; Applied Surface Science; 289; 19-1-2014; 502-510 0169-4332 |
| dc.language.none.fl_str_mv |
eng |
| language |
eng |
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info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433213021004 info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2013.11.023 |
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info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
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openAccess |
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https://creativecommons.org/licenses/by-nc-nd/2.5/ar/ |
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application/pdf application/pdf |
| dc.publisher.none.fl_str_mv |
Elsevier Science |
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Elsevier Science |
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reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
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Consejo Nacional de Investigaciones Científicas y Técnicas |
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CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas |
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dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar |
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13.070432 |