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

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...

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Autores principales: Ruggera, José Fernando, Ocsachoque, Marco Antonio, Montaña, Maia, Casella, Mónica Laura, Lick, Ileana Daniela
Formato: Articulo
Lenguaje:Inglés
Publicado: 2023
Materias:
Química
propane
propene
combustion
DFT
silver
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/160013
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-160013
record_format dspace
spelling I19-R120-10915-1600132023-11-10T20:07:41Z http://sedici.unlp.edu.ar/handle/10915/160013 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 Ocsachoque, Marco Antonio Montaña, Maia Casella, Mónica Laura Lick, Ileana Daniela 2023 2023-11-10T13:21:53Z en Química propane propene combustion DFT silver 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. Centro de Investigación y Desarrollo en Ciencias Aplicadas Articulo Articulo http://creativecommons.org/licenses/by/4.0/ Creative Commons Attribution 4.0 International (CC BY 4.0) application/pdf
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
propane
propene
combustion
DFT
silver
spellingShingle Química
propane
propene
combustion
DFT
silver
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
topic_facet Química
propane
propene
combustion
DFT
silver
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.
format Articulo
Articulo
author Ruggera, José Fernando
Ocsachoque, Marco Antonio
Montaña, Maia
Casella, Mónica Laura
Lick, Ileana Daniela
author_facet Ruggera, José Fernando
Ocsachoque, Marco Antonio
Montaña, Maia
Casella, Mónica Laura
Lick, Ileana Daniela
author_sort Ruggera, José Fernando
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
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
publishDate 2023
url http://sedici.unlp.edu.ar/handle/10915/160013
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