The adsorption of ethyl formate on CaO: A DFT study

Autores
Bechthold, Pablo Ignacio; Juan, Julián; Juan, Alfredo; Marchetti, Jorge Mario
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Ethyl formate adsorption on CaO (001) is analyzed using Density Functional Theory (DFT) with Van der Waals corrections, implemented through the Vienna ab Initio Simulation Package (VASP). Our calculations reveals a possible adsorption site at low coverage with adsorption energy of -1.21 eV, which is more stable than ethanol and less stable than formic acid. Both molecular oxygens bond to two Ca atoms and the C methyl bonds to a surface oxygen. The analysis of the electronic structure and bonding show a stabilization of ethyl formate as a result of a shift in its states to lower energies, with respect to the gas phase. A relaxed molecular geometry is obtained after adsorption with no dissociation detected. There is a charge transfer (0.20 e) from the adsorbate to the surface. At the same time, Hsingle bondC (formate) experiences a charge decrease of 0.16 e. The Casingle bondO in the surface mostly shows a decrease in bond order after adsorption.
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. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Juan, Julián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina. Universidad Nacional del Sur. Departamento de Física; 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. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Marchetti, Jorge Mario. Norwegian University Of Life Sciences. Faculty Of Science And Technology.; Noruega. 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
Cao
Catalyst
Ethyl formate
Adsorption
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:11336/257198
Acceder
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network_name_str CONICET Digital (CONICET)
spelling The adsorption of ethyl formate on CaO: A DFT studyBechthold, Pablo IgnacioJuan, JuliánJuan, AlfredoMarchetti, Jorge MarioCaoCatalystEthyl formateAdsorptionhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Ethyl formate adsorption on CaO (001) is analyzed using Density Functional Theory (DFT) with Van der Waals corrections, implemented through the Vienna ab Initio Simulation Package (VASP). Our calculations reveals a possible adsorption site at low coverage with adsorption energy of -1.21 eV, which is more stable than ethanol and less stable than formic acid. Both molecular oxygens bond to two Ca atoms and the C methyl bonds to a surface oxygen. The analysis of the electronic structure and bonding show a stabilization of ethyl formate as a result of a shift in its states to lower energies, with respect to the gas phase. A relaxed molecular geometry is obtained after adsorption with no dissociation detected. There is a charge transfer (0.20 e) from the adsorbate to the surface. At the same time, Hsingle bondC (formate) experiences a charge decrease of 0.16 e. The Casingle bondO in the surface mostly shows a decrease in bond order after adsorption.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. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Juan, Julián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina. Universidad Nacional del Sur. Departamento de Física; 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; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Marchetti, Jorge Mario. Norwegian University Of Life Sciences. Faculty Of Science And Technology.; Noruega. 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; ArgentinaPergamon-Elsevier Science Ltd2024-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/257198Bechthold, Pablo Ignacio; Juan, Julián; Juan, Alfredo; Marchetti, Jorge Mario; The adsorption of ethyl formate on CaO: A DFT study; Pergamon-Elsevier Science Ltd; Journal of Physics and Chemistry of Solids; 185; 111780; 2-2024; 1-80022-3697CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.jpcs.2023.111780info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S002236972300570Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-12T09:55:05Zoai:ri.conicet.gov.ar:11336/257198instacron: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:34982025-11-12 09:55:05.733CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The adsorption of ethyl formate on CaO: A DFT study
title The adsorption of ethyl formate on CaO: A DFT study
spellingShingle The adsorption of ethyl formate on CaO: A DFT study
Bechthold, Pablo Ignacio
Cao
Catalyst
Ethyl formate
Adsorption
title_short The adsorption of ethyl formate on CaO: A DFT study
title_full The adsorption of ethyl formate on CaO: A DFT study
title_fullStr The adsorption of ethyl formate on CaO: A DFT study
title_full_unstemmed The adsorption of ethyl formate on CaO: A DFT study
title_sort The adsorption of ethyl formate on CaO: A DFT study
dc.creator.none.fl_str_mv Bechthold, Pablo Ignacio
Juan, Julián
Juan, Alfredo
Marchetti, Jorge Mario
author Bechthold, Pablo Ignacio
author_facet Bechthold, Pablo Ignacio
Juan, Julián
Juan, Alfredo
Marchetti, Jorge Mario
author_role author
author2 Juan, Julián
Juan, Alfredo
Marchetti, Jorge Mario
author2_role author
author
author
dc.subject.none.fl_str_mv Cao
Catalyst
Ethyl formate
Adsorption
topic Cao
Catalyst
Ethyl formate
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 Ethyl formate adsorption on CaO (001) is analyzed using Density Functional Theory (DFT) with Van der Waals corrections, implemented through the Vienna ab Initio Simulation Package (VASP). Our calculations reveals a possible adsorption site at low coverage with adsorption energy of -1.21 eV, which is more stable than ethanol and less stable than formic acid. Both molecular oxygens bond to two Ca atoms and the C methyl bonds to a surface oxygen. The analysis of the electronic structure and bonding show a stabilization of ethyl formate as a result of a shift in its states to lower energies, with respect to the gas phase. A relaxed molecular geometry is obtained after adsorption with no dissociation detected. There is a charge transfer (0.20 e) from the adsorbate to the surface. At the same time, Hsingle bondC (formate) experiences a charge decrease of 0.16 e. The Casingle bondO in the surface mostly shows a decrease in bond order after adsorption.
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. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Juan, Julián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina. Universidad Nacional del Sur. Departamento de Física; 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. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Marchetti, Jorge Mario. Norwegian University Of Life Sciences. Faculty Of Science And Technology.; Noruega. 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 Ethyl formate adsorption on CaO (001) is analyzed using Density Functional Theory (DFT) with Van der Waals corrections, implemented through the Vienna ab Initio Simulation Package (VASP). Our calculations reveals a possible adsorption site at low coverage with adsorption energy of -1.21 eV, which is more stable than ethanol and less stable than formic acid. Both molecular oxygens bond to two Ca atoms and the C methyl bonds to a surface oxygen. The analysis of the electronic structure and bonding show a stabilization of ethyl formate as a result of a shift in its states to lower energies, with respect to the gas phase. A relaxed molecular geometry is obtained after adsorption with no dissociation detected. There is a charge transfer (0.20 e) from the adsorbate to the surface. At the same time, Hsingle bondC (formate) experiences a charge decrease of 0.16 e. The Casingle bondO in the surface mostly shows a decrease in bond order after adsorption.
publishDate 2024
dc.date.none.fl_str_mv 2024-02
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/11336/257198
Bechthold, Pablo Ignacio; Juan, Julián; Juan, Alfredo; Marchetti, Jorge Mario; The adsorption of ethyl formate on CaO: A DFT study; Pergamon-Elsevier Science Ltd; Journal of Physics and Chemistry of Solids; 185; 111780; 2-2024; 1-8
0022-3697
CONICET Digital
CONICET
url http://hdl.handle.net/11336/257198
identifier_str_mv Bechthold, Pablo Ignacio; Juan, Julián; Juan, Alfredo; Marchetti, Jorge Mario; The adsorption of ethyl formate on CaO: A DFT study; Pergamon-Elsevier Science Ltd; Journal of Physics and Chemistry of Solids; 185; 111780; 2-2024; 1-8
0022-3697
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.jpcs.2023.111780
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S002236972300570X
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
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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 12.976206

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