The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study

Autores
González Fá, Alejandro Javier; Bechthold, Pablo Ignacio; Juan, Alfredo; Marchetti, Jorge Mario
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Numerous studies have reported that the addition of glycerol at the onset of an oil transesterification reaction with methanol, catalyzed by CaO, significantly accelerates the reaction. The role of glycerol, which is also a reaction product, is not yet fully understood. The formation of glycerolate structures, in both solid and polymeric forms, has been proposed to actively contribute to the reaction rate. In previous works, we have simulated the formation of incipient OH and othoxide species on the CaO during ethanol adsorption, and bidentate species between formic acid and the surface. In the present work we have investigated, using DFT-based simulations, the possible initial stages in the formation of glycerolate on CaO (001) surfaces. Our results indicate the bonding of two OHs from glycerol with the surface. We also detected the possible rupture of these OHs by a strong decrease in the bonding order (BO), up to 75%. At the same time, the formation of Oglycerol–Ca bonds and the decrease in the BO of the surface Ca–O bonds of up to 61% are detected. A charge transfer from the surface to the molecule is also observed. Additionally, a detailed analysis of the changes in the geometry and electronic structure of the glycerol and the surface before and after adsorption is conducted.
Fil: González Fá, Alejandro Javier. 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: 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
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. Norwegian University of Life Sciences; Noruega
Materia
GLYCEROL
DFT
ADSORPTION
CaO
BIODIESEL
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:11336/265877
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT studyGonzález Fá, Alejandro JavierBechthold, Pablo IgnacioJuan, AlfredoMarchetti, Jorge MarioGLYCEROLDFTADSORPTIONCaOBIODIESELhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Numerous studies have reported that the addition of glycerol at the onset of an oil transesterification reaction with methanol, catalyzed by CaO, significantly accelerates the reaction. The role of glycerol, which is also a reaction product, is not yet fully understood. The formation of glycerolate structures, in both solid and polymeric forms, has been proposed to actively contribute to the reaction rate. In previous works, we have simulated the formation of incipient OH and othoxide species on the CaO during ethanol adsorption, and bidentate species between formic acid and the surface. In the present work we have investigated, using DFT-based simulations, the possible initial stages in the formation of glycerolate on CaO (001) surfaces. Our results indicate the bonding of two OHs from glycerol with the surface. We also detected the possible rupture of these OHs by a strong decrease in the bonding order (BO), up to 75%. At the same time, the formation of Oglycerol–Ca bonds and the decrease in the BO of the surface Ca–O bonds of up to 61% are detected. A charge transfer from the surface to the molecule is also observed. Additionally, a detailed analysis of the changes in the geometry and electronic structure of the glycerol and the surface before and after adsorption is conducted.Fil: González Fá, Alejandro Javier. 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: 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; 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; Argentina. Norwegian University of Life Sciences; NoruegaElsevier2024-12info: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/11336/265877González Fá, Alejandro Javier; Bechthold, Pablo Ignacio; Juan, Alfredo; Marchetti, Jorge Mario; The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study; Elsevier; Applied Surface Science Advances; 24; 12-2024; 1-112666-5239CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S2666523924000850info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsadv.2024.100657info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:27:54Zoai:ri.conicet.gov.ar:11336/265877instacron: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:34982025-10-22 11:27:54.324CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study
title The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study
spellingShingle The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study
González Fá, Alejandro Javier
GLYCEROL
DFT
ADSORPTION
CaO
BIODIESEL
title_short The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study
title_full The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study
title_fullStr The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study
title_full_unstemmed The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study
title_sort The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study
dc.creator.none.fl_str_mv González Fá, Alejandro Javier
Bechthold, Pablo Ignacio
Juan, Alfredo
Marchetti, Jorge Mario
author González Fá, Alejandro Javier
author_facet González Fá, Alejandro Javier
Bechthold, Pablo Ignacio
Juan, Alfredo
Marchetti, Jorge Mario
author_role author
author2 Bechthold, Pablo Ignacio
Juan, Alfredo
Marchetti, Jorge Mario
author2_role author
author
author
dc.subject.none.fl_str_mv GLYCEROL
DFT
ADSORPTION
CaO
BIODIESEL
topic GLYCEROL
DFT
ADSORPTION
CaO
BIODIESEL
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Numerous studies have reported that the addition of glycerol at the onset of an oil transesterification reaction with methanol, catalyzed by CaO, significantly accelerates the reaction. The role of glycerol, which is also a reaction product, is not yet fully understood. The formation of glycerolate structures, in both solid and polymeric forms, has been proposed to actively contribute to the reaction rate. In previous works, we have simulated the formation of incipient OH and othoxide species on the CaO during ethanol adsorption, and bidentate species between formic acid and the surface. In the present work we have investigated, using DFT-based simulations, the possible initial stages in the formation of glycerolate on CaO (001) surfaces. Our results indicate the bonding of two OHs from glycerol with the surface. We also detected the possible rupture of these OHs by a strong decrease in the bonding order (BO), up to 75%. At the same time, the formation of Oglycerol–Ca bonds and the decrease in the BO of the surface Ca–O bonds of up to 61% are detected. A charge transfer from the surface to the molecule is also observed. Additionally, a detailed analysis of the changes in the geometry and electronic structure of the glycerol and the surface before and after adsorption is conducted.
Fil: González Fá, Alejandro Javier. 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: 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
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. Norwegian University of Life Sciences; Noruega
description Numerous studies have reported that the addition of glycerol at the onset of an oil transesterification reaction with methanol, catalyzed by CaO, significantly accelerates the reaction. The role of glycerol, which is also a reaction product, is not yet fully understood. The formation of glycerolate structures, in both solid and polymeric forms, has been proposed to actively contribute to the reaction rate. In previous works, we have simulated the formation of incipient OH and othoxide species on the CaO during ethanol adsorption, and bidentate species between formic acid and the surface. In the present work we have investigated, using DFT-based simulations, the possible initial stages in the formation of glycerolate on CaO (001) surfaces. Our results indicate the bonding of two OHs from glycerol with the surface. We also detected the possible rupture of these OHs by a strong decrease in the bonding order (BO), up to 75%. At the same time, the formation of Oglycerol–Ca bonds and the decrease in the BO of the surface Ca–O bonds of up to 61% are detected. A charge transfer from the surface to the molecule is also observed. Additionally, a detailed analysis of the changes in the geometry and electronic structure of the glycerol and the surface before and after adsorption is conducted.
publishDate 2024
dc.date.none.fl_str_mv 2024-12
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/11336/265877
González Fá, Alejandro Javier; Bechthold, Pablo Ignacio; Juan, Alfredo; Marchetti, Jorge Mario; The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study; Elsevier; Applied Surface Science Advances; 24; 12-2024; 1-11
2666-5239
CONICET Digital
CONICET
url http://hdl.handle.net/11336/265877
identifier_str_mv González Fá, Alejandro Javier; Bechthold, Pablo Ignacio; Juan, Alfredo; Marchetti, Jorge Mario; The formation of calcium glycerolate as an active species in the synthesis of biodiesel. A DFT study; Elsevier; Applied Surface Science Advances; 24; 12-2024; 1-11
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/S2666523924000850
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsadv.2024.100657
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 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 12.982451

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