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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/32206
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:26:51Zoai: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:34982025-09-29 10:26:51.883CONICET 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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1844614270210277376 |
score |
13.070432 |