DFT study of ethanol adsorption on CaO(0 0 1) surface

Autores
Orazi, Valeria; Juan, Alfredo; Gonzalez, Estela Andrea; Marchetti, Jorge Mario; Jasen, Paula Verónica
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Ethanol adsorption on CaO (0 0 1) surface at low coverage is studied using Density Functional Theory (DFT) calculations with van der Waals corrections. We investigated the CaO surface in its rock salt structure. The more favorable sites for C2H5OH adsorption are on one (or two) Ca cations bonding the O atom from ethanol, while H atom bond to surface oxygens with an adsorption energy of −1.12 (−1.14) eV. The distance of ethanol to surface is in the range of 2.3–2.5 Å. The molecule presents a strong elongation of the adsorbed O[sbnd]H group being 53% (51%) larger that its molecular distance. Bond order analysis shows that distances and BO are similar for Ca[sbnd]Omolecule and Ca[sbnd]Osurface. A charge transfer occurs from O atom of the 2nd layer to Ca ions at 1st layer and the molecular O atom gain some charge, while H loses charge towards surface oxygen and from this to the rest of the surface.
Fil: Orazi, Valeria. 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 Ingeniería Eléctrica y de Computadoras; 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: Gonzalez, Estela Andrea. 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. Norwegian University of Life Sciences. Faculty of Science and Technology; Noruega
Fil: Jasen, Paula Verónica. 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
C2H5OH
CALCIUM OXIDE
CAO
DFT
ETHANOL
FIRST PRINCIPLES
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/145127
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/145127
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling DFT study of ethanol adsorption on CaO(0 0 1) surfaceOrazi, ValeriaJuan, AlfredoGonzalez, Estela AndreaMarchetti, Jorge MarioJasen, Paula VerónicaC2H5OHCALCIUM OXIDECAODFTETHANOLFIRST PRINCIPLEShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Ethanol adsorption on CaO (0 0 1) surface at low coverage is studied using Density Functional Theory (DFT) calculations with van der Waals corrections. We investigated the CaO surface in its rock salt structure. The more favorable sites for C2H5OH adsorption are on one (or two) Ca cations bonding the O atom from ethanol, while H atom bond to surface oxygens with an adsorption energy of −1.12 (−1.14) eV. The distance of ethanol to surface is in the range of 2.3–2.5 Å. The molecule presents a strong elongation of the adsorbed O[sbnd]H group being 53% (51%) larger that its molecular distance. Bond order analysis shows that distances and BO are similar for Ca[sbnd]Omolecule and Ca[sbnd]Osurface. A charge transfer occurs from O atom of the 2nd layer to Ca ions at 1st layer and the molecular O atom gain some charge, while H loses charge towards surface oxygen and from this to the rest of the surface.Fil: Orazi, Valeria. 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 Ingeniería Eléctrica y de Computadoras; 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: Gonzalez, Estela Andrea. 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. Norwegian University of Life Sciences. Faculty of Science and Technology; NoruegaFil: Jasen, Paula Verónica. 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 Science2020-01-15info: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/11336/145127Orazi, Valeria; Juan, Alfredo; Gonzalez, Estela Andrea; Marchetti, Jorge Mario; Jasen, Paula Verónica; DFT study of ethanol adsorption on CaO(0 0 1) surface; Elsevier Science; Applied Surface Science; 500; 15-1-2020; 1-10; 1442540169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2019.144254info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0169433219330703info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:07:41Zoai:ri.conicet.gov.ar:11336/145127instacron: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 12:07:41.671CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv DFT study of ethanol adsorption on CaO(0 0 1) surface
title DFT study of ethanol adsorption on CaO(0 0 1) surface
spellingShingle DFT study of ethanol adsorption on CaO(0 0 1) surface
Orazi, Valeria
C2H5OH
CALCIUM OXIDE
CAO
DFT
ETHANOL
FIRST PRINCIPLES
title_short DFT study of ethanol adsorption on CaO(0 0 1) surface
title_full DFT study of ethanol adsorption on CaO(0 0 1) surface
title_fullStr DFT study of ethanol adsorption on CaO(0 0 1) surface
title_full_unstemmed DFT study of ethanol adsorption on CaO(0 0 1) surface
title_sort DFT study of ethanol adsorption on CaO(0 0 1) surface
dc.creator.none.fl_str_mv Orazi, Valeria
Juan, Alfredo
Gonzalez, Estela Andrea
Marchetti, Jorge Mario
Jasen, Paula Verónica
author Orazi, Valeria
author_facet Orazi, Valeria
Juan, Alfredo
Gonzalez, Estela Andrea
Marchetti, Jorge Mario
Jasen, Paula Verónica
author_role author
author2 Juan, Alfredo
Gonzalez, Estela Andrea
Marchetti, Jorge Mario
Jasen, Paula Verónica
author2_role author
author
author
author
dc.subject.none.fl_str_mv C2H5OH
CALCIUM OXIDE
CAO
DFT
ETHANOL
FIRST PRINCIPLES
topic C2H5OH
CALCIUM OXIDE
CAO
DFT
ETHANOL
FIRST PRINCIPLES
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Ethanol adsorption on CaO (0 0 1) surface at low coverage is studied using Density Functional Theory (DFT) calculations with van der Waals corrections. We investigated the CaO surface in its rock salt structure. The more favorable sites for C2H5OH adsorption are on one (or two) Ca cations bonding the O atom from ethanol, while H atom bond to surface oxygens with an adsorption energy of −1.12 (−1.14) eV. The distance of ethanol to surface is in the range of 2.3–2.5 Å. The molecule presents a strong elongation of the adsorbed O[sbnd]H group being 53% (51%) larger that its molecular distance. Bond order analysis shows that distances and BO are similar for Ca[sbnd]Omolecule and Ca[sbnd]Osurface. A charge transfer occurs from O atom of the 2nd layer to Ca ions at 1st layer and the molecular O atom gain some charge, while H loses charge towards surface oxygen and from this to the rest of the surface.
Fil: Orazi, Valeria. 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 Ingeniería Eléctrica y de Computadoras; 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: Gonzalez, Estela Andrea. 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. Norwegian University of Life Sciences. Faculty of Science and Technology; Noruega
Fil: Jasen, Paula Verónica. 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 Ethanol adsorption on CaO (0 0 1) surface at low coverage is studied using Density Functional Theory (DFT) calculations with van der Waals corrections. We investigated the CaO surface in its rock salt structure. The more favorable sites for C2H5OH adsorption are on one (or two) Ca cations bonding the O atom from ethanol, while H atom bond to surface oxygens with an adsorption energy of −1.12 (−1.14) eV. The distance of ethanol to surface is in the range of 2.3–2.5 Å. The molecule presents a strong elongation of the adsorbed O[sbnd]H group being 53% (51%) larger that its molecular distance. Bond order analysis shows that distances and BO are similar for Ca[sbnd]Omolecule and Ca[sbnd]Osurface. A charge transfer occurs from O atom of the 2nd layer to Ca ions at 1st layer and the molecular O atom gain some charge, while H loses charge towards surface oxygen and from this to the rest of the surface.
publishDate 2020
dc.date.none.fl_str_mv 2020-01-15
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/11336/145127
Orazi, Valeria; Juan, Alfredo; Gonzalez, Estela Andrea; Marchetti, Jorge Mario; Jasen, Paula Verónica; DFT study of ethanol adsorption on CaO(0 0 1) surface; Elsevier Science; Applied Surface Science; 500; 15-1-2020; 1-10; 144254
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/145127
identifier_str_mv Orazi, Valeria; Juan, Alfredo; Gonzalez, Estela Andrea; Marchetti, Jorge Mario; Jasen, Paula Verónica; DFT study of ethanol adsorption on CaO(0 0 1) surface; Elsevier Science; Applied Surface Science; 500; 15-1-2020; 1-10; 144254
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/doi/10.1016/j.apsusc.2019.144254
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0169433219330703
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/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 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 12.982451

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