DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light Hydrocarbons

Autores
Ruggera, José Fernando; Ocsachoque, Marco Antonio; Montaña, Maia; Casella, Mónica Laura; Lick, Ileana Daniela
Año de publicación
2023
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Molecular modelling studies were carried out at the DFT level of the adsorption of propane and propene on Ag surfaces as a model of the interaction of light hydrocarbons with Ag/ZrO2 catalysts for catalytic combustion reactions. It was found that the most stable mode of adsorption of propene through its π system on Ag atom has energies consistent with chemisorption and generates an elongation of the C1=C2 bond, which would explain the increase in the activity of the catalysts as a function of its metallic charge. The results obtained from the DFT calculations explain the different types of interactions between propene and propane with the metallic surface. The propene is chemisorbed on the Ag surface, distorting its bonds and generating its activation. This would imply that a higher metallic charge in the catalyst would increase the number of active sites in which this activation occurs, generating a higher activity. In addition, with the addition of O, the binding energy between the propene and the metal surface increased. On the other hand, the presence of a metallic surface is not enough for the activation of the propane molecule. This would explain why, by increasing the amount of metal in the catalyst, the activity for the combustion of propane is practically not affected.
Fil: Ruggera, José Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Fil: Ocsachoque, Marco Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Fil: Montaña, Maia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Fil: Casella, Mónica Laura. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Fil: Lick, Ileana Daniela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Materia
COMBUSTION
DFT
PROPANE
PROPENE
SILVER
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/231451
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light HydrocarbonsRuggera, José FernandoOcsachoque, Marco AntonioMontaña, MaiaCasella, Mónica LauraLick, Ileana DanielaCOMBUSTIONDFTPROPANEPROPENESILVERhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Molecular modelling studies were carried out at the DFT level of the adsorption of propane and propene on Ag surfaces as a model of the interaction of light hydrocarbons with Ag/ZrO2 catalysts for catalytic combustion reactions. It was found that the most stable mode of adsorption of propene through its π system on Ag atom has energies consistent with chemisorption and generates an elongation of the C1=C2 bond, which would explain the increase in the activity of the catalysts as a function of its metallic charge. The results obtained from the DFT calculations explain the different types of interactions between propene and propane with the metallic surface. The propene is chemisorbed on the Ag surface, distorting its bonds and generating its activation. This would imply that a higher metallic charge in the catalyst would increase the number of active sites in which this activation occurs, generating a higher activity. In addition, with the addition of O, the binding energy between the propene and the metal surface increased. On the other hand, the presence of a metallic surface is not enough for the activation of the propane molecule. This would explain why, by increasing the amount of metal in the catalyst, the activity for the combustion of propane is practically not affected.Fil: Ruggera, José Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaFil: Ocsachoque, Marco Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaFil: Montaña, Maia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaFil: Casella, Mónica Laura. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaFil: Lick, Ileana Daniela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; ArgentinaMultidisciplinary Digital Publishing Institute2023-07info: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/11336/231451Ruggera, José Fernando; Ocsachoque, Marco Antonio; Montaña, Maia; Casella, Mónica Laura; Lick, Ileana Daniela; DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light Hydrocarbons; Multidisciplinary Digital Publishing Institute; Catalysts; 13; 7; 7-2023; 1-132073-4344CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.mdpi.com/2073-4344/13/7/1068info:eu-repo/semantics/altIdentifier/doi/10.3390/catal13071068info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:09:42Zoai:ri.conicet.gov.ar:11336/231451instacron: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 10:09:42.343CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light Hydrocarbons
title DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light Hydrocarbons
spellingShingle DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light Hydrocarbons
Ruggera, José Fernando
COMBUSTION
DFT
PROPANE
PROPENE
SILVER
title_short DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light Hydrocarbons
title_full DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light Hydrocarbons
title_fullStr DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light Hydrocarbons
title_full_unstemmed DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light Hydrocarbons
title_sort DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light Hydrocarbons
dc.creator.none.fl_str_mv Ruggera, José Fernando
Ocsachoque, Marco Antonio
Montaña, Maia
Casella, Mónica Laura
Lick, Ileana Daniela
author Ruggera, José Fernando
author_facet Ruggera, José Fernando
Ocsachoque, Marco Antonio
Montaña, Maia
Casella, Mónica Laura
Lick, Ileana Daniela
author_role author
author2 Ocsachoque, Marco Antonio
Montaña, Maia
Casella, Mónica Laura
Lick, Ileana Daniela
author2_role author
author
author
author
dc.subject.none.fl_str_mv COMBUSTION
DFT
PROPANE
PROPENE
SILVER
topic COMBUSTION
DFT
PROPANE
PROPENE
SILVER
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Molecular modelling studies were carried out at the DFT level of the adsorption of propane and propene on Ag surfaces as a model of the interaction of light hydrocarbons with Ag/ZrO2 catalysts for catalytic combustion reactions. It was found that the most stable mode of adsorption of propene through its π system on Ag atom has energies consistent with chemisorption and generates an elongation of the C1=C2 bond, which would explain the increase in the activity of the catalysts as a function of its metallic charge. The results obtained from the DFT calculations explain the different types of interactions between propene and propane with the metallic surface. The propene is chemisorbed on the Ag surface, distorting its bonds and generating its activation. This would imply that a higher metallic charge in the catalyst would increase the number of active sites in which this activation occurs, generating a higher activity. In addition, with the addition of O, the binding energy between the propene and the metal surface increased. On the other hand, the presence of a metallic surface is not enough for the activation of the propane molecule. This would explain why, by increasing the amount of metal in the catalyst, the activity for the combustion of propane is practically not affected.
Fil: Ruggera, José Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Fil: Ocsachoque, Marco Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Fil: Montaña, Maia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Fil: Casella, Mónica Laura. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
Fil: Lick, Ileana Daniela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Ciencias Aplicadas "Dr. Jorge J. Ronco". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Ciencias Aplicadas; Argentina
description Molecular modelling studies were carried out at the DFT level of the adsorption of propane and propene on Ag surfaces as a model of the interaction of light hydrocarbons with Ag/ZrO2 catalysts for catalytic combustion reactions. It was found that the most stable mode of adsorption of propene through its π system on Ag atom has energies consistent with chemisorption and generates an elongation of the C1=C2 bond, which would explain the increase in the activity of the catalysts as a function of its metallic charge. The results obtained from the DFT calculations explain the different types of interactions between propene and propane with the metallic surface. The propene is chemisorbed on the Ag surface, distorting its bonds and generating its activation. This would imply that a higher metallic charge in the catalyst would increase the number of active sites in which this activation occurs, generating a higher activity. In addition, with the addition of O, the binding energy between the propene and the metal surface increased. On the other hand, the presence of a metallic surface is not enough for the activation of the propane molecule. This would explain why, by increasing the amount of metal in the catalyst, the activity for the combustion of propane is practically not affected.
publishDate 2023
dc.date.none.fl_str_mv 2023-07
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/11336/231451
Ruggera, José Fernando; Ocsachoque, Marco Antonio; Montaña, Maia; Casella, Mónica Laura; Lick, Ileana Daniela; DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light Hydrocarbons; Multidisciplinary Digital Publishing Institute; Catalysts; 13; 7; 7-2023; 1-13
2073-4344
CONICET Digital
CONICET
url http://hdl.handle.net/11336/231451
identifier_str_mv Ruggera, José Fernando; Ocsachoque, Marco Antonio; Montaña, Maia; Casella, Mónica Laura; Lick, Ileana Daniela; DFT Studies of the Adsorption of Propane and Propene on Metallic Surfaces in Ag/ZrO2 Catalysts as a Model for Catalytic Combustion Reactions of Light Hydrocarbons; Multidisciplinary Digital Publishing Institute; Catalysts; 13; 7; 7-2023; 1-13
2073-4344
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.mdpi.com/2073-4344/13/7/1068
info:eu-repo/semantics/altIdentifier/doi/10.3390/catal13071068
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
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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