Environment-driven reactivity of H2 on PdRu surface alloys

Autores
Ramos Acevedo, Maximiliano; Minniti, M.; Díaz, C.; Farias, D.; Miranda, R.; Martín, F.; Martinez, Alejandra Elisa; Busnengo, Heriberto Fabio
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The dissociative adsorption of molecular hydrogen on PdxRu1−x/Ru(0001) (0 ≤ x ≤ 1) has been investigated by means of He atom scattering, Density Functional Theory and quasi-classical trajectory calculations. Regardless of their surroundings, Pd atoms in the alloy are always less reactive than Ru ones. However, the reactivity of Ru atoms is enhanced by the presence of nearest neighbor Pd atoms. This environment-dependent reactivity of the Ru atoms in the alloy provides a sound explanation for the striking step-like dependence of the initial reactive sticking probability as a function of the Pd concentration observed in experiments. Moreover, we show that these environment-dependent effects on the reactivity of H2 on single atoms allow one to get around the usual constraint imposed by the Brønsted–Evans–Polanyi relationship between the reaction barrier and chemisorption energy.
Fil: Ramos Acevedo, Maximiliano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina
Fil: Minniti, M.. Universidad Autónoma de Madrid; España
Fil: Díaz, C.. Universidad Autónoma de Madrid; España
Fil: Farias, D.. Universidad Autónoma de Madrid; España
Fil: Miranda, R.. Universidad Autónoma de Madrid; España. Instituto Madrileño de Estudios Avanzados en Nanociencia; España
Fil: Martín, F.. Universidad Autónoma de Madrid; España. Instituto Madrileño de Estudios Avanzados en Nanociencia; España
Fil: Martinez, Alejandra Elisa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina
Fil: Busnengo, Heriberto Fabio. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Materia
Surfaces
Alloys
Hydrogen
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:11336/5939
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Environment-driven reactivity of H2 on PdRu surface alloysRamos Acevedo, MaximilianoMinniti, M.Díaz, C.Farias, D.Miranda, R.Martín, F.Martinez, Alejandra ElisaBusnengo, Heriberto FabioSurfacesAlloysHydrogenhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The dissociative adsorption of molecular hydrogen on PdxRu1−x/Ru(0001) (0 ≤ x ≤ 1) has been investigated by means of He atom scattering, Density Functional Theory and quasi-classical trajectory calculations. Regardless of their surroundings, Pd atoms in the alloy are always less reactive than Ru ones. However, the reactivity of Ru atoms is enhanced by the presence of nearest neighbor Pd atoms. This environment-dependent reactivity of the Ru atoms in the alloy provides a sound explanation for the striking step-like dependence of the initial reactive sticking probability as a function of the Pd concentration observed in experiments. Moreover, we show that these environment-dependent effects on the reactivity of H2 on single atoms allow one to get around the usual constraint imposed by the Brønsted–Evans–Polanyi relationship between the reaction barrier and chemisorption energy.Fil: Ramos Acevedo, Maximiliano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; ArgentinaFil: Minniti, M.. Universidad Autónoma de Madrid; EspañaFil: Díaz, C.. Universidad Autónoma de Madrid; EspañaFil: Farias, D.. Universidad Autónoma de Madrid; EspañaFil: Miranda, R.. Universidad Autónoma de Madrid; España. Instituto Madrileño de Estudios Avanzados en Nanociencia; EspañaFil: Martín, F.. Universidad Autónoma de Madrid; España. Instituto Madrileño de Estudios Avanzados en Nanociencia; EspañaFil: Martinez, Alejandra Elisa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; ArgentinaFil: Busnengo, Heriberto Fabio. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); ArgentinaRoyal Society of Chemistry2013-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5939Ramos Acevedo, Maximiliano; Minniti, M.; Díaz, C.; Farias, D.; Miranda, R.; et al.; Environment-driven reactivity of H2 on PdRu surface alloys; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 15; 36; 7-2013; 14936-149401463-9076enginfo:eu-repo/semantics/altIdentifier/doi/10.1039/C3CP52001Cinfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2013/CP/c3cp52001cinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:06:46Zoai:ri.conicet.gov.ar:11336/5939instacron: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:34982025-09-03 10:06:46.468CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Environment-driven reactivity of H2 on PdRu surface alloys
title Environment-driven reactivity of H2 on PdRu surface alloys
spellingShingle Environment-driven reactivity of H2 on PdRu surface alloys
Ramos Acevedo, Maximiliano
Surfaces
Alloys
Hydrogen
title_short Environment-driven reactivity of H2 on PdRu surface alloys
title_full Environment-driven reactivity of H2 on PdRu surface alloys
title_fullStr Environment-driven reactivity of H2 on PdRu surface alloys
title_full_unstemmed Environment-driven reactivity of H2 on PdRu surface alloys
title_sort Environment-driven reactivity of H2 on PdRu surface alloys
dc.creator.none.fl_str_mv Ramos Acevedo, Maximiliano
Minniti, M.
Díaz, C.
Farias, D.
Miranda, R.
Martín, F.
Martinez, Alejandra Elisa
Busnengo, Heriberto Fabio
author Ramos Acevedo, Maximiliano
author_facet Ramos Acevedo, Maximiliano
Minniti, M.
Díaz, C.
Farias, D.
Miranda, R.
Martín, F.
Martinez, Alejandra Elisa
Busnengo, Heriberto Fabio
author_role author
author2 Minniti, M.
Díaz, C.
Farias, D.
Miranda, R.
Martín, F.
Martinez, Alejandra Elisa
Busnengo, Heriberto Fabio
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Surfaces
Alloys
Hydrogen
topic Surfaces
Alloys
Hydrogen
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 dissociative adsorption of molecular hydrogen on PdxRu1−x/Ru(0001) (0 ≤ x ≤ 1) has been investigated by means of He atom scattering, Density Functional Theory and quasi-classical trajectory calculations. Regardless of their surroundings, Pd atoms in the alloy are always less reactive than Ru ones. However, the reactivity of Ru atoms is enhanced by the presence of nearest neighbor Pd atoms. This environment-dependent reactivity of the Ru atoms in the alloy provides a sound explanation for the striking step-like dependence of the initial reactive sticking probability as a function of the Pd concentration observed in experiments. Moreover, we show that these environment-dependent effects on the reactivity of H2 on single atoms allow one to get around the usual constraint imposed by the Brønsted–Evans–Polanyi relationship between the reaction barrier and chemisorption energy.
Fil: Ramos Acevedo, Maximiliano. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina
Fil: Minniti, M.. Universidad Autónoma de Madrid; España
Fil: Díaz, C.. Universidad Autónoma de Madrid; España
Fil: Farias, D.. Universidad Autónoma de Madrid; España
Fil: Miranda, R.. Universidad Autónoma de Madrid; España. Instituto Madrileño de Estudios Avanzados en Nanociencia; España
Fil: Martín, F.. Universidad Autónoma de Madrid; España. Instituto Madrileño de Estudios Avanzados en Nanociencia; España
Fil: Martinez, Alejandra Elisa. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina
Fil: Busnengo, Heriberto Fabio. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
description The dissociative adsorption of molecular hydrogen on PdxRu1−x/Ru(0001) (0 ≤ x ≤ 1) has been investigated by means of He atom scattering, Density Functional Theory and quasi-classical trajectory calculations. Regardless of their surroundings, Pd atoms in the alloy are always less reactive than Ru ones. However, the reactivity of Ru atoms is enhanced by the presence of nearest neighbor Pd atoms. This environment-dependent reactivity of the Ru atoms in the alloy provides a sound explanation for the striking step-like dependence of the initial reactive sticking probability as a function of the Pd concentration observed in experiments. Moreover, we show that these environment-dependent effects on the reactivity of H2 on single atoms allow one to get around the usual constraint imposed by the Brønsted–Evans–Polanyi relationship between the reaction barrier and chemisorption energy.
publishDate 2013
dc.date.none.fl_str_mv 2013-07
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/11336/5939
Ramos Acevedo, Maximiliano; Minniti, M.; Díaz, C.; Farias, D.; Miranda, R.; et al.; Environment-driven reactivity of H2 on PdRu surface alloys; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 15; 36; 7-2013; 14936-14940
1463-9076
url http://hdl.handle.net/11336/5939
identifier_str_mv Ramos Acevedo, Maximiliano; Minniti, M.; Díaz, C.; Farias, D.; Miranda, R.; et al.; Environment-driven reactivity of H2 on PdRu surface alloys; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 15; 36; 7-2013; 14936-14940
1463-9076
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/C3CP52001C
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2013/CP/c3cp52001c
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
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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 13.13397

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