Oxygen assisted H2O dissociation on the Pt{110}(1 × 2) surface from first principles

Autores
Ranea, Victor Alejandro; Mola, Eduardo Elías
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Water dissociation with and without oxygen coadsorption is investigated on the Pt{110}(1 × 2) surface at low coverage from first principles. Calculations indicate that desorption of the water molecule is likely to occur fromthe clean surface ahead of partial dissociation. The assistance of coadsorbed atomic O in the H2O partial dissociation changes the picture. Several H2O+O→OH+ OH possible reactions (with no OH+ H + O intermediate step) have been analyzed. The comparison between the activation energy for the mentioned reaction and the activation energy for H2O desorption shows no strong preference for one reaction over the other one.
These results predict that the partial dissociation of H2O is a likely process if it is assisted by atomic O on the Pt {110}(1 × 2) surface. Dissociation and desorption of the H2O molecule are competitive processes on the surface and is possible to predict a dynamic system.
Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Mola, Eduardo Elías. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Catolica Argentina; Argentina
Materia
Water Molecule
Density Functional Calculations
Metal Surface
Adsorption
Desorption
Dissociation
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:11336/32206
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/32206
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Oxygen assisted H2O dissociation on the Pt{110}(1 × 2) surface from first principlesRanea, Victor AlejandroMola, Eduardo ElíasWater MoleculeDensity Functional CalculationsMetal SurfaceAdsorptionDesorptionDissociationhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Water dissociation with and without oxygen coadsorption is investigated on the Pt{110}(1 × 2) surface at low coverage from first principles. Calculations indicate that desorption of the water molecule is likely to occur fromthe clean surface ahead of partial dissociation. The assistance of coadsorbed atomic O in the H2O partial dissociation changes the picture. Several H2O+O→OH+ OH possible reactions (with no OH+ H + O intermediate step) have been analyzed. The comparison between the activation energy for the mentioned reaction and the activation energy for H2O desorption shows no strong preference for one reaction over the other one.<br />These results predict that the partial dissociation of H2O is a likely process if it is assisted by atomic O on the Pt {110}(1 × 2) surface. Dissociation and desorption of the H2O molecule are competitive processes on the surface and is possible to predict a dynamic system.Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Mola, Eduardo Elías. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Catolica Argentina; ArgentinaElsevier Science2014-04info: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/11336/32206Mola, Eduardo Elías; Ranea, Victor Alejandro; Oxygen assisted H2O dissociation on the Pt{110}(1 × 2) surface from first principles; Elsevier Science; Surface Science; 627; 4-2014; 42-480039-6028CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2014.04.005info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0039602814000995info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:23:53Zoai:ri.conicet.gov.ar:11336/32206instacron: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 15:23:53.332CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Oxygen assisted H2O dissociation on the Pt{110}(1 × 2) surface from first principles
title Oxygen assisted H2O dissociation on the Pt{110}(1 × 2) surface from first principles
spellingShingle Oxygen assisted H2O dissociation on the Pt{110}(1 × 2) surface from first principles
Ranea, Victor Alejandro
Water Molecule
Density Functional Calculations
Metal Surface
Adsorption
Desorption
Dissociation
title_short Oxygen assisted H2O dissociation on the Pt{110}(1 × 2) surface from first principles
title_full Oxygen assisted H2O dissociation on the Pt{110}(1 × 2) surface from first principles
title_fullStr Oxygen assisted H2O dissociation on the Pt{110}(1 × 2) surface from first principles
title_full_unstemmed Oxygen assisted H2O dissociation on the Pt{110}(1 × 2) surface from first principles
title_sort Oxygen assisted H2O dissociation on the Pt{110}(1 × 2) surface from first principles
dc.creator.none.fl_str_mv Ranea, Victor Alejandro
Mola, Eduardo Elías
author Ranea, Victor Alejandro
author_facet Ranea, Victor Alejandro
Mola, Eduardo Elías
author_role author
author2 Mola, Eduardo Elías
author2_role author
dc.subject.none.fl_str_mv Water Molecule
Density Functional Calculations
Metal Surface
Adsorption
Desorption
Dissociation
topic Water Molecule
Density Functional Calculations
Metal Surface
Adsorption
Desorption
Dissociation
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Water dissociation with and without oxygen coadsorption is investigated on the Pt{110}(1 × 2) surface at low coverage from first principles. Calculations indicate that desorption of the water molecule is likely to occur fromthe clean surface ahead of partial dissociation. The assistance of coadsorbed atomic O in the H2O partial dissociation changes the picture. Several H2O+O→OH+ OH possible reactions (with no OH+ H + O intermediate step) have been analyzed. The comparison between the activation energy for the mentioned reaction and the activation energy for H2O desorption shows no strong preference for one reaction over the other one.<br />These results predict that the partial dissociation of H2O is a likely process if it is assisted by atomic O on the Pt {110}(1 × 2) surface. Dissociation and desorption of the H2O molecule are competitive processes on the surface and is possible to predict a dynamic system.
Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Mola, Eduardo Elías. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Catolica Argentina; Argentina
description Water dissociation with and without oxygen coadsorption is investigated on the Pt{110}(1 × 2) surface at low coverage from first principles. Calculations indicate that desorption of the water molecule is likely to occur fromthe clean surface ahead of partial dissociation. The assistance of coadsorbed atomic O in the H2O partial dissociation changes the picture. Several H2O+O→OH+ OH possible reactions (with no OH+ H + O intermediate step) have been analyzed. The comparison between the activation energy for the mentioned reaction and the activation energy for H2O desorption shows no strong preference for one reaction over the other one.<br />These results predict that the partial dissociation of H2O is a likely process if it is assisted by atomic O on the Pt {110}(1 × 2) surface. Dissociation and desorption of the H2O molecule are competitive processes on the surface and is possible to predict a dynamic system.
publishDate 2014
dc.date.none.fl_str_mv 2014-04
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/11336/32206
Mola, Eduardo Elías; Ranea, Victor Alejandro; Oxygen assisted H2O dissociation on the Pt{110}(1 × 2) surface from first principles; Elsevier Science; Surface Science; 627; 4-2014; 42-48
0039-6028
CONICET Digital
CONICET
url http://hdl.handle.net/11336/32206
identifier_str_mv Mola, Eduardo Elías; Ranea, Victor Alejandro; Oxygen assisted H2O dissociation on the Pt{110}(1 × 2) surface from first principles; Elsevier Science; Surface Science; 627; 4-2014; 42-48
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/doi/10.1016/j.susc.2014.04.005
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0039602814000995
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
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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