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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/145127
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:35:18Zoai: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:34982025-09-29 10:35:18.996CONICET 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) |
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CONICET Digital (CONICET) |
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Consejo Nacional de Investigaciones Científicas y Técnicas |
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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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1844614371108454400 |
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13.070432 |