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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/265877
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T09:58:34Zoai: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:34982025-09-29 09:58:34.748CONICET 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 |
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reponame:CONICET Digital (CONICET) instname:Consejo Nacional de Investigaciones Científicas y Técnicas |
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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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13.070432 |