Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface

Autores
Pistonesi, Carolina; Juan, Alfredo; Farkas, Arnold Péter; Solymosi, F.
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have studied the effect of K on the adsorption of methanol on the β-Mo2C(001) surface and compared our experimental data with theoretical calculations. We have also performed high resolution electron energy loss spectroscopy (HREELS) (LK, ELS3000). For calculations we used the density functional theory under the VASP implementation. The most favorable sites for methanol adsorption are on top of a Mo atom in the clean surface and on top of a K atom in the pre-dosed surface. The changes in the work function fit our model as the surface withdraws charge from the adsorbate. The changes in the computed vibrational frequencies also agree with the HREELS results at very low coverage. The C-O bond distance increases while the O-H bond decreases making a C-O bond breakage a possibility on K covered surfaces.
Fil: Pistonesi, Carolina. 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: Farkas, Arnold Péter. University of Szeged; Hungría
Fil: Solymosi, F.. University of Szeged; Hungría
Materia
Alcohol
Alkali Metals
Carbides
Density Functional Calculations
Eels
Molybdenum
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/68721
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/68721
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Effects of potassium on the adsorption of methanol on β-Mo2C(001) surfacePistonesi, CarolinaJuan, AlfredoFarkas, Arnold PéterSolymosi, F.AlcoholAlkali MetalsCarbidesDensity Functional CalculationsEelsMolybdenumhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We have studied the effect of K on the adsorption of methanol on the β-Mo2C(001) surface and compared our experimental data with theoretical calculations. We have also performed high resolution electron energy loss spectroscopy (HREELS) (LK, ELS3000). For calculations we used the density functional theory under the VASP implementation. The most favorable sites for methanol adsorption are on top of a Mo atom in the clean surface and on top of a K atom in the pre-dosed surface. The changes in the work function fit our model as the surface withdraws charge from the adsorbate. The changes in the computed vibrational frequencies also agree with the HREELS results at very low coverage. The C-O bond distance increases while the O-H bond decreases making a C-O bond breakage a possibility on K covered surfaces.Fil: Pistonesi, Carolina. 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: Farkas, Arnold Péter. University of Szeged; HungríaFil: Solymosi, F.. University of Szeged; HungríaElsevier Science2010-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/68721Pistonesi, Carolina; Juan, Alfredo; Farkas, Arnold Péter; Solymosi, F.; Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface; Elsevier Science; Surface Science; 604; 11-12; 6-2010; 914-9190039-6028CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://ac.els-cdn.com/S0039602810000737/1-s2.0-S0039602810000737-main.pdf?_tid=c4998f7d-c2e6-446d-9099-f3df44485f5c&acdnat=1548689253_1eef23af5bc53fb78dd3b5adfaedadefinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2010.02.020info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:26:03Zoai:ri.conicet.gov.ar:11336/68721instacron: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 14:26:03.719CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface
title Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface
spellingShingle Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface
Pistonesi, Carolina
Alcohol
Alkali Metals
Carbides
Density Functional Calculations
Eels
Molybdenum
title_short Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface
title_full Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface
title_fullStr Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface
title_full_unstemmed Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface
title_sort Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface
dc.creator.none.fl_str_mv Pistonesi, Carolina
Juan, Alfredo
Farkas, Arnold Péter
Solymosi, F.
author Pistonesi, Carolina
author_facet Pistonesi, Carolina
Juan, Alfredo
Farkas, Arnold Péter
Solymosi, F.
author_role author
author2 Juan, Alfredo
Farkas, Arnold Péter
Solymosi, F.
author2_role author
author
author
dc.subject.none.fl_str_mv Alcohol
Alkali Metals
Carbides
Density Functional Calculations
Eels
Molybdenum
topic Alcohol
Alkali Metals
Carbides
Density Functional Calculations
Eels
Molybdenum
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We have studied the effect of K on the adsorption of methanol on the β-Mo2C(001) surface and compared our experimental data with theoretical calculations. We have also performed high resolution electron energy loss spectroscopy (HREELS) (LK, ELS3000). For calculations we used the density functional theory under the VASP implementation. The most favorable sites for methanol adsorption are on top of a Mo atom in the clean surface and on top of a K atom in the pre-dosed surface. The changes in the work function fit our model as the surface withdraws charge from the adsorbate. The changes in the computed vibrational frequencies also agree with the HREELS results at very low coverage. The C-O bond distance increases while the O-H bond decreases making a C-O bond breakage a possibility on K covered surfaces.
Fil: Pistonesi, Carolina. 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: Farkas, Arnold Péter. University of Szeged; Hungría
Fil: Solymosi, F.. University of Szeged; Hungría
description We have studied the effect of K on the adsorption of methanol on the β-Mo2C(001) surface and compared our experimental data with theoretical calculations. We have also performed high resolution electron energy loss spectroscopy (HREELS) (LK, ELS3000). For calculations we used the density functional theory under the VASP implementation. The most favorable sites for methanol adsorption are on top of a Mo atom in the clean surface and on top of a K atom in the pre-dosed surface. The changes in the work function fit our model as the surface withdraws charge from the adsorbate. The changes in the computed vibrational frequencies also agree with the HREELS results at very low coverage. The C-O bond distance increases while the O-H bond decreases making a C-O bond breakage a possibility on K covered surfaces.
publishDate 2010
dc.date.none.fl_str_mv 2010-06
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/11336/68721
Pistonesi, Carolina; Juan, Alfredo; Farkas, Arnold Péter; Solymosi, F.; Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface; Elsevier Science; Surface Science; 604; 11-12; 6-2010; 914-919
0039-6028
CONICET Digital
CONICET
url http://hdl.handle.net/11336/68721
identifier_str_mv Pistonesi, Carolina; Juan, Alfredo; Farkas, Arnold Péter; Solymosi, F.; Effects of potassium on the adsorption of methanol on β-Mo2C(001) surface; Elsevier Science; Surface Science; 604; 11-12; 6-2010; 914-919
0039-6028
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://ac.els-cdn.com/S0039602810000737/1-s2.0-S0039602810000737-main.pdf?_tid=c4998f7d-c2e6-446d-9099-f3df44485f5c&acdnat=1548689253_1eef23af5bc53fb78dd3b5adfaedadef
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2010.02.020
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv 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 13.22299

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