Theoretical study of the adsorption of methyl formate on the MgO (100) surface

Autores
Ambrusi, Rubén Eduardo; Juan, Julián; Marchetti, Jorge Mario
Año de publicación
2025
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A density functional theory study was performed to understand the interactions of the methyl formate moleculewith the MgO (100) surface. In this context, the adsorption mechanisms of the molecule were investigated, with afocus on its stability on the substrate, the geometric structure of the system, and the interactions between themolecule and the surface. Two main stable configurations with approximately the same adsorption energy (about0.47 eV) were found. The first configuration involves the oxygen of the carbonyl group on the Mg top site, whilethe second involves the remaining ester group oxygen on the same site. It is important to emphasize that eachconfiguration interacts in different proportions in chemical and physical mechanisms, and with different bondparticipation. To comprehensively understand these phenomena, a systematic study was conducted, incorporating energy calculations, density of states, and charge and density difference analyses. Furthermore, chemicaldescriptors such as overlap population and bond order were employed to supplement the electronic resultsthrough a qualitative analysis of the main bonds.
Fil: Ambrusi, Rubén Eduardo. 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 - 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. 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. Norwegian University Of Life Sciences. Faculty Of Science And Technology.; Noruega
Materia
MgO
Methyl formate
DFT
Catalysis
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:11336/291560
Acceder
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network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Theoretical study of the adsorption of methyl formate on the MgO (100) surfaceAmbrusi, Rubén EduardoJuan, JuliánMarchetti, Jorge MarioMgOMethyl formateDFTCatalysisAdsorptionhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A density functional theory study was performed to understand the interactions of the methyl formate moleculewith the MgO (100) surface. In this context, the adsorption mechanisms of the molecule were investigated, with afocus on its stability on the substrate, the geometric structure of the system, and the interactions between themolecule and the surface. Two main stable configurations with approximately the same adsorption energy (about0.47 eV) were found. The first configuration involves the oxygen of the carbonyl group on the Mg top site, whilethe second involves the remaining ester group oxygen on the same site. It is important to emphasize that eachconfiguration interacts in different proportions in chemical and physical mechanisms, and with different bondparticipation. To comprehensively understand these phenomena, a systematic study was conducted, incorporating energy calculations, density of states, and charge and density difference analyses. Furthermore, chemicaldescriptors such as overlap population and bond order were employed to supplement the electronic resultsthrough a qualitative analysis of the main bonds.Fil: Ambrusi, Rubén Eduardo. 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 - 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. 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. Norwegian University Of Life Sciences. Faculty Of Science And Technology.; NoruegaElsevier2025-08info: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/11336/291560Ambrusi, Rubén Eduardo; Juan, Julián; Marchetti, Jorge Mario; Theoretical study of the adsorption of methyl formate on the MgO (100) surface; Elsevier; Applied Surface Science Advances; 28; 8-2025; 1-122666-5239CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S2666523925001023info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsadv.2025.100794info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-08-25T14:39:56Zoai:ri.conicet.gov.ar:11336/291560instacron: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:34982026-08-25 14:39:56.288CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical study of the adsorption of methyl formate on the MgO (100) surface
title Theoretical study of the adsorption of methyl formate on the MgO (100) surface
spellingShingle Theoretical study of the adsorption of methyl formate on the MgO (100) surface
Ambrusi, Rubén Eduardo
MgO
Methyl formate
DFT
Catalysis
Adsorption
title_short Theoretical study of the adsorption of methyl formate on the MgO (100) surface
title_full Theoretical study of the adsorption of methyl formate on the MgO (100) surface
title_fullStr Theoretical study of the adsorption of methyl formate on the MgO (100) surface
title_full_unstemmed Theoretical study of the adsorption of methyl formate on the MgO (100) surface
title_sort Theoretical study of the adsorption of methyl formate on the MgO (100) surface
dc.creator.none.fl_str_mv Ambrusi, Rubén Eduardo
Juan, Julián
Marchetti, Jorge Mario
author Ambrusi, Rubén Eduardo
author_facet Ambrusi, Rubén Eduardo
Juan, Julián
Marchetti, Jorge Mario
author_role author
author2 Juan, Julián
Marchetti, Jorge Mario
author2_role author
author
dc.subject.none.fl_str_mv MgO
Methyl formate
DFT
Catalysis
Adsorption
topic MgO
Methyl formate
DFT
Catalysis
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 A density functional theory study was performed to understand the interactions of the methyl formate moleculewith the MgO (100) surface. In this context, the adsorption mechanisms of the molecule were investigated, with afocus on its stability on the substrate, the geometric structure of the system, and the interactions between themolecule and the surface. Two main stable configurations with approximately the same adsorption energy (about0.47 eV) were found. The first configuration involves the oxygen of the carbonyl group on the Mg top site, whilethe second involves the remaining ester group oxygen on the same site. It is important to emphasize that eachconfiguration interacts in different proportions in chemical and physical mechanisms, and with different bondparticipation. To comprehensively understand these phenomena, a systematic study was conducted, incorporating energy calculations, density of states, and charge and density difference analyses. Furthermore, chemicaldescriptors such as overlap population and bond order were employed to supplement the electronic resultsthrough a qualitative analysis of the main bonds.
Fil: Ambrusi, Rubén Eduardo. 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 - 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. 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. Norwegian University Of Life Sciences. Faculty Of Science And Technology.; Noruega
description A density functional theory study was performed to understand the interactions of the methyl formate moleculewith the MgO (100) surface. In this context, the adsorption mechanisms of the molecule were investigated, with afocus on its stability on the substrate, the geometric structure of the system, and the interactions between themolecule and the surface. Two main stable configurations with approximately the same adsorption energy (about0.47 eV) were found. The first configuration involves the oxygen of the carbonyl group on the Mg top site, whilethe second involves the remaining ester group oxygen on the same site. It is important to emphasize that eachconfiguration interacts in different proportions in chemical and physical mechanisms, and with different bondparticipation. To comprehensively understand these phenomena, a systematic study was conducted, incorporating energy calculations, density of states, and charge and density difference analyses. Furthermore, chemicaldescriptors such as overlap population and bond order were employed to supplement the electronic resultsthrough a qualitative analysis of the main bonds.
publishDate 2025
dc.date.none.fl_str_mv 2025-08
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/11336/291560
Ambrusi, Rubén Eduardo; Juan, Julián; Marchetti, Jorge Mario; Theoretical study of the adsorption of methyl formate on the MgO (100) surface; Elsevier; Applied Surface Science Advances; 28; 8-2025; 1-12
2666-5239
CONICET Digital
CONICET
url http://hdl.handle.net/11336/291560
identifier_str_mv Ambrusi, Rubén Eduardo; Juan, Julián; Marchetti, Jorge Mario; Theoretical study of the adsorption of methyl formate on the MgO (100) surface; Elsevier; Applied Surface Science Advances; 28; 8-2025; 1-12
2666-5239
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://linkinghub.elsevier.com/retrieve/pii/S2666523925001023
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsadv.2025.100794
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 Elsevier
publisher.none.fl_str_mv Elsevier
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 13.24418

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