Theoretical and experimental study of ethanol adsorption and dissociation on Β-Mo2C surfaces

Autores
Chasvin, Nilda; Diez, Alejandra; Pronsato, Maria Estela; Sedivá, Romana; Johánek, Viktor; Volpe, María Alicia
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The adsorption and dissociation of ethanol over molybdenum carbide were studied in the context of the production of H2 from alcohols. A β-Mo2C catalyst was prepared from char and Mo salts. The sample was characterized by N2 sorptometry at 77 K, temperature programmed reaction of H2, X-ray diffraction (applying Rietveld approximation) and X-ray photoelectron spectroscopy for investigating on the catalytic properties of the prepared sample. The catalyst would be active and stable for H2 dissociation at 500–600 K. The value of ethanol adsorption energy was −0.92 eV, as calculated on β-Mo2C (001) surface by means of self-consistent density functional calculations. A transfer of electron density from the surface to adsorbed ethanol was concluded from calculations. Plausible reaction pathways corresponding to ethanol dissociation to ethoxy were theoretically studied by using the Climbing Image Nudged Elastic Band (CI-NEB), which shows and activation energy value of 0.57 eV.
Fil: Chasvin, Nilda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Diez, Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Pronsato, Maria Estela. 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: Sedivá, Romana. Charles University; República Checa
Fil: Johánek, Viktor. Charles University; República Checa
Fil: Volpe, María Alicia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
Materia
Ethanol Dissociation
Molybdenum Carbide
Nudged Elastic Band Method
Self-Consistent Dft
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:11336/63360
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Theoretical and experimental study of ethanol adsorption and dissociation on Β-Mo2C surfacesChasvin, NildaDiez, AlejandraPronsato, Maria EstelaSedivá, RomanaJohánek, ViktorVolpe, María AliciaEthanol DissociationMolybdenum CarbideNudged Elastic Band MethodSelf-Consistent Dfthttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The adsorption and dissociation of ethanol over molybdenum carbide were studied in the context of the production of H2 from alcohols. A β-Mo2C catalyst was prepared from char and Mo salts. The sample was characterized by N2 sorptometry at 77 K, temperature programmed reaction of H2, X-ray diffraction (applying Rietveld approximation) and X-ray photoelectron spectroscopy for investigating on the catalytic properties of the prepared sample. The catalyst would be active and stable for H2 dissociation at 500–600 K. The value of ethanol adsorption energy was −0.92 eV, as calculated on β-Mo2C (001) surface by means of self-consistent density functional calculations. A transfer of electron density from the surface to adsorbed ethanol was concluded from calculations. Plausible reaction pathways corresponding to ethanol dissociation to ethoxy were theoretically studied by using the Climbing Image Nudged Elastic Band (CI-NEB), which shows and activation energy value of 0.57 eV.Fil: Chasvin, Nilda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Diez, Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Pronsato, Maria Estela. 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: Sedivá, Romana. Charles University; República ChecaFil: Johánek, Viktor. Charles University; República ChecaFil: Volpe, María Alicia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; ArgentinaElsevier2017-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/63360Chasvin, Nilda; Diez, Alejandra; Pronsato, Maria Estela; Sedivá, Romana; Johánek, Viktor; et al.; Theoretical and experimental study of ethanol adsorption and dissociation on Β-Mo2C surfaces; Elsevier; Molecular Catalysis; 439; 10-2017; 163-1702468-8231CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S2468823117303930info:eu-repo/semantics/altIdentifier/doi/10.1016/j.mcat.2017.07.003info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:29:30Zoai:ri.conicet.gov.ar:11336/63360instacron: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:34982025-10-15 14:29:30.85CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical and experimental study of ethanol adsorption and dissociation on Β-Mo2C surfaces
title Theoretical and experimental study of ethanol adsorption and dissociation on Β-Mo2C surfaces
spellingShingle Theoretical and experimental study of ethanol adsorption and dissociation on Β-Mo2C surfaces
Chasvin, Nilda
Ethanol Dissociation
Molybdenum Carbide
Nudged Elastic Band Method
Self-Consistent Dft
title_short Theoretical and experimental study of ethanol adsorption and dissociation on Β-Mo2C surfaces
title_full Theoretical and experimental study of ethanol adsorption and dissociation on Β-Mo2C surfaces
title_fullStr Theoretical and experimental study of ethanol adsorption and dissociation on Β-Mo2C surfaces
title_full_unstemmed Theoretical and experimental study of ethanol adsorption and dissociation on Β-Mo2C surfaces
title_sort Theoretical and experimental study of ethanol adsorption and dissociation on Β-Mo2C surfaces
dc.creator.none.fl_str_mv Chasvin, Nilda
Diez, Alejandra
Pronsato, Maria Estela
Sedivá, Romana
Johánek, Viktor
Volpe, María Alicia
author Chasvin, Nilda
author_facet Chasvin, Nilda
Diez, Alejandra
Pronsato, Maria Estela
Sedivá, Romana
Johánek, Viktor
Volpe, María Alicia
author_role author
author2 Diez, Alejandra
Pronsato, Maria Estela
Sedivá, Romana
Johánek, Viktor
Volpe, María Alicia
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Ethanol Dissociation
Molybdenum Carbide
Nudged Elastic Band Method
Self-Consistent Dft
topic Ethanol Dissociation
Molybdenum Carbide
Nudged Elastic Band Method
Self-Consistent Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The adsorption and dissociation of ethanol over molybdenum carbide were studied in the context of the production of H2 from alcohols. A β-Mo2C catalyst was prepared from char and Mo salts. The sample was characterized by N2 sorptometry at 77 K, temperature programmed reaction of H2, X-ray diffraction (applying Rietveld approximation) and X-ray photoelectron spectroscopy for investigating on the catalytic properties of the prepared sample. The catalyst would be active and stable for H2 dissociation at 500–600 K. The value of ethanol adsorption energy was −0.92 eV, as calculated on β-Mo2C (001) surface by means of self-consistent density functional calculations. A transfer of electron density from the surface to adsorbed ethanol was concluded from calculations. Plausible reaction pathways corresponding to ethanol dissociation to ethoxy were theoretically studied by using the Climbing Image Nudged Elastic Band (CI-NEB), which shows and activation energy value of 0.57 eV.
Fil: Chasvin, Nilda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Diez, Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Pronsato, Maria Estela. 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: Sedivá, Romana. Charles University; República Checa
Fil: Johánek, Viktor. Charles University; República Checa
Fil: Volpe, María Alicia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentina
description The adsorption and dissociation of ethanol over molybdenum carbide were studied in the context of the production of H2 from alcohols. A β-Mo2C catalyst was prepared from char and Mo salts. The sample was characterized by N2 sorptometry at 77 K, temperature programmed reaction of H2, X-ray diffraction (applying Rietveld approximation) and X-ray photoelectron spectroscopy for investigating on the catalytic properties of the prepared sample. The catalyst would be active and stable for H2 dissociation at 500–600 K. The value of ethanol adsorption energy was −0.92 eV, as calculated on β-Mo2C (001) surface by means of self-consistent density functional calculations. A transfer of electron density from the surface to adsorbed ethanol was concluded from calculations. Plausible reaction pathways corresponding to ethanol dissociation to ethoxy were theoretically studied by using the Climbing Image Nudged Elastic Band (CI-NEB), which shows and activation energy value of 0.57 eV.
publishDate 2017
dc.date.none.fl_str_mv 2017-10
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/11336/63360
Chasvin, Nilda; Diez, Alejandra; Pronsato, Maria Estela; Sedivá, Romana; Johánek, Viktor; et al.; Theoretical and experimental study of ethanol adsorption and dissociation on Β-Mo2C surfaces; Elsevier; Molecular Catalysis; 439; 10-2017; 163-170
2468-8231
CONICET Digital
CONICET
url http://hdl.handle.net/11336/63360
identifier_str_mv Chasvin, Nilda; Diez, Alejandra; Pronsato, Maria Estela; Sedivá, Romana; Johánek, Viktor; et al.; Theoretical and experimental study of ethanol adsorption and dissociation on Β-Mo2C surfaces; Elsevier; Molecular Catalysis; 439; 10-2017; 163-170
2468-8231
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://www.sciencedirect.com/science/article/pii/S2468823117303930
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.mcat.2017.07.003
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
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
_version_ 1846082766563704832
score 13.22299

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