DFT study of the adsorption of glycerol on K2O (1 1 0) for biodiesel production

Autores
Juan, Julián; Ambrusi, Rubén Eduardo; Brizuela, Graciela Petra; Marchetti, Jorge Mario
Año de publicación
2025
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A Density Functional Theory based study was performed to understand glycerol adsorption on the K2O (1 1 0)surface. The (1 1 0) surface was theoretically found to have the lowest surface energy and therefore is the mostprobable one to be formed. Glycerol was adsorbed in three different orientations, finding favorable highadsorption energies in all cases. On the adsorption sites, geometry alterations in the surface can be seen, with themovement of potassium atoms to bond oxygen atoms of glycerol. Electronic structure calculations were conducted, showing the density of states for the (1 1 0) clean surface and for the adsorbed systems. From theseresults, a band gap reduction is appreciated, with a behavior similar to a “p” type semiconductor in both pure andadsorbed scenarios. Bond order studies were performed, showing that potassium atoms have lowered their bondstrength due to their higher distancing from the surface to a nearby glycerol. Bader charge and charge densitydifference analysis showed a charge transfer from the surface to the glycerol molecule in the adsorbed systems.Therefore, this study gives innovative information of glycerol adsorption on this surface that is a strong candidateas catalyst for biodiesel production, which is a guide for future theoretical and experimental works.
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: 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: 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. 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
K2O
Glycerol
DFT
Surface
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:11336/281763
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/281763
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling DFT study of the adsorption of glycerol on K2O (1 1 0) for biodiesel productionJuan, JuliánAmbrusi, Rubén EduardoBrizuela, Graciela PetraMarchetti, Jorge MarioK2OGlycerolDFTSurfaceAdsorptionhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A Density Functional Theory based study was performed to understand glycerol adsorption on the K2O (1 1 0)surface. The (1 1 0) surface was theoretically found to have the lowest surface energy and therefore is the mostprobable one to be formed. Glycerol was adsorbed in three different orientations, finding favorable highadsorption energies in all cases. On the adsorption sites, geometry alterations in the surface can be seen, with themovement of potassium atoms to bond oxygen atoms of glycerol. Electronic structure calculations were conducted, showing the density of states for the (1 1 0) clean surface and for the adsorbed systems. From theseresults, a band gap reduction is appreciated, with a behavior similar to a “p” type semiconductor in both pure andadsorbed scenarios. Bond order studies were performed, showing that potassium atoms have lowered their bondstrength due to their higher distancing from the surface to a nearby glycerol. Bader charge and charge densitydifference analysis showed a charge transfer from the surface to the glycerol molecule in the adsorbed systems.Therefore, this study gives innovative information of glycerol adsorption on this surface that is a strong candidateas catalyst for biodiesel production, which is a guide for future theoretical and experimental works.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; 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; Argentina. Universidad Nacional del Sur. Departamento de Física; 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; 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; ArgentinaElsevier Science2025-05info: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/11336/281763Juan, Julián; Ambrusi, Rubén Eduardo; Brizuela, Graciela Petra; Marchetti, Jorge Mario; DFT study of the adsorption of glycerol on K2O (1 1 0) for biodiesel production; Elsevier Science; Applied Surface Science; 704; 5-2025; 1-140169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0169433225012085info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2025.163493info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-03-11T11:40:43Zoai:ri.conicet.gov.ar:11336/281763instacron: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:34982026-03-11 11:40:44.311CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT study of the adsorption of glycerol on K2O (1 1 0) for biodiesel production
title DFT study of the adsorption of glycerol on K2O (1 1 0) for biodiesel production
spellingShingle DFT study of the adsorption of glycerol on K2O (1 1 0) for biodiesel production
Juan, Julián
K2O
Glycerol
DFT
Surface
Adsorption
title_short DFT study of the adsorption of glycerol on K2O (1 1 0) for biodiesel production
title_full DFT study of the adsorption of glycerol on K2O (1 1 0) for biodiesel production
title_fullStr DFT study of the adsorption of glycerol on K2O (1 1 0) for biodiesel production
title_full_unstemmed DFT study of the adsorption of glycerol on K2O (1 1 0) for biodiesel production
title_sort DFT study of the adsorption of glycerol on K2O (1 1 0) for biodiesel production
dc.creator.none.fl_str_mv Juan, Julián
Ambrusi, Rubén Eduardo
Brizuela, Graciela Petra
Marchetti, Jorge Mario
author Juan, Julián
author_facet Juan, Julián
Ambrusi, Rubén Eduardo
Brizuela, Graciela Petra
Marchetti, Jorge Mario
author_role author
author2 Ambrusi, Rubén Eduardo
Brizuela, Graciela Petra
Marchetti, Jorge Mario
author2_role author
author
author
dc.subject.none.fl_str_mv K2O
Glycerol
DFT
Surface
Adsorption
topic K2O
Glycerol
DFT
Surface
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 based study was performed to understand glycerol adsorption on the K2O (1 1 0)surface. The (1 1 0) surface was theoretically found to have the lowest surface energy and therefore is the mostprobable one to be formed. Glycerol was adsorbed in three different orientations, finding favorable highadsorption energies in all cases. On the adsorption sites, geometry alterations in the surface can be seen, with themovement of potassium atoms to bond oxygen atoms of glycerol. Electronic structure calculations were conducted, showing the density of states for the (1 1 0) clean surface and for the adsorbed systems. From theseresults, a band gap reduction is appreciated, with a behavior similar to a “p” type semiconductor in both pure andadsorbed scenarios. Bond order studies were performed, showing that potassium atoms have lowered their bondstrength due to their higher distancing from the surface to a nearby glycerol. Bader charge and charge densitydifference analysis showed a charge transfer from the surface to the glycerol molecule in the adsorbed systems.Therefore, this study gives innovative information of glycerol adsorption on this surface that is a strong candidateas catalyst for biodiesel production, which is a guide for future theoretical and experimental works.
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: 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: 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. 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 A Density Functional Theory based study was performed to understand glycerol adsorption on the K2O (1 1 0)surface. The (1 1 0) surface was theoretically found to have the lowest surface energy and therefore is the mostprobable one to be formed. Glycerol was adsorbed in three different orientations, finding favorable highadsorption energies in all cases. On the adsorption sites, geometry alterations in the surface can be seen, with themovement of potassium atoms to bond oxygen atoms of glycerol. Electronic structure calculations were conducted, showing the density of states for the (1 1 0) clean surface and for the adsorbed systems. From theseresults, a band gap reduction is appreciated, with a behavior similar to a “p” type semiconductor in both pure andadsorbed scenarios. Bond order studies were performed, showing that potassium atoms have lowered their bondstrength due to their higher distancing from the surface to a nearby glycerol. Bader charge and charge densitydifference analysis showed a charge transfer from the surface to the glycerol molecule in the adsorbed systems.Therefore, this study gives innovative information of glycerol adsorption on this surface that is a strong candidateas catalyst for biodiesel production, which is a guide for future theoretical and experimental works.
publishDate 2025
dc.date.none.fl_str_mv 2025-05
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/11336/281763
Juan, Julián; Ambrusi, Rubén Eduardo; Brizuela, Graciela Petra; Marchetti, Jorge Mario; DFT study of the adsorption of glycerol on K2O (1 1 0) for biodiesel production; Elsevier Science; Applied Surface Science; 704; 5-2025; 1-14
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/281763
identifier_str_mv Juan, Julián; Ambrusi, Rubén Eduardo; Brizuela, Graciela Petra; Marchetti, Jorge Mario; DFT study of the adsorption of glycerol on K2O (1 1 0) for biodiesel production; Elsevier Science; Applied Surface Science; 704; 5-2025; 1-14
0169-4332
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/S0169433225012085
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2025.163493
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 Science
publisher.none.fl_str_mv Elsevier Science
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 12.977003

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