The adsorption of oleic acid on CaO(100): A DFT study

Autores
Pronsato, Maria Estela; Brizuela, Graciela Petra; Ambrusi, Rubén Eduardo; Juan, Alfredo; Marchetti, Jorge Mario
Año de publicación
2025
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption behavior of oleic acid on the CaO(100) surface was investigated using density functional theory(DFT) with van der Waals corrections. Two main adsorption configurations were explored: interaction throughthe carboxylic group (upright orientation) and through the C=C double bond (flat orientation). The most stableadsorption corresponds to the upright configuration, in which the carboxylic acid group dissociates spontaneouslyupon contact with the surface, forming a bidentate oleate species with a calculated adsorption energy of–1.94 eV. In contrast, adsorption via the double bond resulted in weaker interactions, with energies ranging from–0.59 to –0.76 eV. Charge distribution, density of states (DOS), and bond order analyses confirm significant electronicrearrangement upon adsorption, particularly in the carboxylic group and adjacent surface sites. Thesefindings provide molecular-level insight into the interaction mechanisms between fatty acids and basic oxide catalysts,contributing to the understanding of CaO´s role in several important phenomena, including metal leachingin biodiesel reactions and initial steps in decarboxylation of oleic acid into lighter organic compounds and separationof calcium minerals by flotation.
Fil: Pronsato, Maria Estela. 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
Fil: Brizuela, Graciela Petra. 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
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
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
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
Materia
ADSORPTION
CAO
OLEIC ACID
DFT
MODELING
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:11336/291559
Acceder
id CONICETDig_b6d49fd5a9bd7ce92e4d87ed6a52c833
oai_identifier_str oai:ri.conicet.gov.ar:11336/291559
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The adsorption of oleic acid on CaO(100): A DFT studyPronsato, Maria EstelaBrizuela, Graciela PetraAmbrusi, Rubén EduardoJuan, AlfredoMarchetti, Jorge MarioADSORPTIONCAOOLEIC ACIDDFTMODELINGhttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2The adsorption behavior of oleic acid on the CaO(100) surface was investigated using density functional theory(DFT) with van der Waals corrections. Two main adsorption configurations were explored: interaction throughthe carboxylic group (upright orientation) and through the C=C double bond (flat orientation). The most stableadsorption corresponds to the upright configuration, in which the carboxylic acid group dissociates spontaneouslyupon contact with the surface, forming a bidentate oleate species with a calculated adsorption energy of–1.94 eV. In contrast, adsorption via the double bond resulted in weaker interactions, with energies ranging from–0.59 to –0.76 eV. Charge distribution, density of states (DOS), and bond order analyses confirm significant electronicrearrangement upon adsorption, particularly in the carboxylic group and adjacent surface sites. Thesefindings provide molecular-level insight into the interaction mechanisms between fatty acids and basic oxide catalysts,contributing to the understanding of CaO´s role in several important phenomena, including metal leachingin biodiesel reactions and initial steps in decarboxylation of oleic acid into lighter organic compounds and separationof calcium minerals by flotation.Fil: Pronsato, Maria Estela. 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; ArgentinaFil: Brizuela, Graciela Petra. 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; ArgentinaFil: 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; 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; 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; ArgentinaElsevier2025-09-17info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/291559Pronsato, Maria Estela; Brizuela, Graciela Petra; Ambrusi, Rubén Eduardo; Juan, Alfredo; Marchetti, Jorge Mario; The adsorption of oleic acid on CaO(100): A DFT study; Elsevier; Applied Surface Science Advances; 29; 17-9-2025; 1-82666-5239CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S2666523925001631info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsadv.2025.100853info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-08-25T14:42:57Zoai:ri.conicet.gov.ar:11336/291559instacron: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 14:42:57.902CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The adsorption of oleic acid on CaO(100): A DFT study
title The adsorption of oleic acid on CaO(100): A DFT study
spellingShingle The adsorption of oleic acid on CaO(100): A DFT study
Pronsato, Maria Estela
ADSORPTION
CAO
OLEIC ACID
DFT
MODELING
title_short The adsorption of oleic acid on CaO(100): A DFT study
title_full The adsorption of oleic acid on CaO(100): A DFT study
title_fullStr The adsorption of oleic acid on CaO(100): A DFT study
title_full_unstemmed The adsorption of oleic acid on CaO(100): A DFT study
title_sort The adsorption of oleic acid on CaO(100): A DFT study
dc.creator.none.fl_str_mv Pronsato, Maria Estela
Brizuela, Graciela Petra
Ambrusi, Rubén Eduardo
Juan, Alfredo
Marchetti, Jorge Mario
author Pronsato, Maria Estela
author_facet Pronsato, Maria Estela
Brizuela, Graciela Petra
Ambrusi, Rubén Eduardo
Juan, Alfredo
Marchetti, Jorge Mario
author_role author
author2 Brizuela, Graciela Petra
Ambrusi, Rubén Eduardo
Juan, Alfredo
Marchetti, Jorge Mario
author2_role author
author
author
author
dc.subject.none.fl_str_mv ADSORPTION
CAO
OLEIC ACID
DFT
MODELING
topic ADSORPTION
CAO
OLEIC ACID
DFT
MODELING
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The adsorption behavior of oleic acid on the CaO(100) surface was investigated using density functional theory(DFT) with van der Waals corrections. Two main adsorption configurations were explored: interaction throughthe carboxylic group (upright orientation) and through the C=C double bond (flat orientation). The most stableadsorption corresponds to the upright configuration, in which the carboxylic acid group dissociates spontaneouslyupon contact with the surface, forming a bidentate oleate species with a calculated adsorption energy of–1.94 eV. In contrast, adsorption via the double bond resulted in weaker interactions, with energies ranging from–0.59 to –0.76 eV. Charge distribution, density of states (DOS), and bond order analyses confirm significant electronicrearrangement upon adsorption, particularly in the carboxylic group and adjacent surface sites. Thesefindings provide molecular-level insight into the interaction mechanisms between fatty acids and basic oxide catalysts,contributing to the understanding of CaO´s role in several important phenomena, including metal leachingin biodiesel reactions and initial steps in decarboxylation of oleic acid into lighter organic compounds and separationof calcium minerals by flotation.
Fil: Pronsato, Maria Estela. 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
Fil: Brizuela, Graciela Petra. 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
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
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
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
description The adsorption behavior of oleic acid on the CaO(100) surface was investigated using density functional theory(DFT) with van der Waals corrections. Two main adsorption configurations were explored: interaction throughthe carboxylic group (upright orientation) and through the C=C double bond (flat orientation). The most stableadsorption corresponds to the upright configuration, in which the carboxylic acid group dissociates spontaneouslyupon contact with the surface, forming a bidentate oleate species with a calculated adsorption energy of–1.94 eV. In contrast, adsorption via the double bond resulted in weaker interactions, with energies ranging from–0.59 to –0.76 eV. Charge distribution, density of states (DOS), and bond order analyses confirm significant electronicrearrangement upon adsorption, particularly in the carboxylic group and adjacent surface sites. Thesefindings provide molecular-level insight into the interaction mechanisms between fatty acids and basic oxide catalysts,contributing to the understanding of CaO´s role in several important phenomena, including metal leachingin biodiesel reactions and initial steps in decarboxylation of oleic acid into lighter organic compounds and separationof calcium minerals by flotation.
publishDate 2025
dc.date.none.fl_str_mv 2025-09-17
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/11336/291559
Pronsato, Maria Estela; Brizuela, Graciela Petra; Ambrusi, Rubén Eduardo; Juan, Alfredo; Marchetti, Jorge Mario; The adsorption of oleic acid on CaO(100): A DFT study; Elsevier; Applied Surface Science Advances; 29; 17-9-2025; 1-8
2666-5239
CONICET Digital
CONICET
url http://hdl.handle.net/11336/291559
identifier_str_mv Pronsato, Maria Estela; Brizuela, Graciela Petra; Ambrusi, Rubén Eduardo; Juan, Alfredo; Marchetti, Jorge Mario; The adsorption of oleic acid on CaO(100): A DFT study; Elsevier; Applied Surface Science Advances; 29; 17-9-2025; 1-8
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://www.sciencedirect.com/science/article/pii/S2666523925001631
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsadv.2025.100853
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
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
_version_ 1874774531539730432
score 13.265058

Publicaciones similares