Study of oscillations and pattern formation in the NO+CO reaction on Pt(100) surfaces through dynamic Monte Carlo simulation: toward a realistic model

Autores
Alas, S. J.; Zgrablich, Jorge Andres
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Oscillations and pattern formation driven by a surface reconstruction are studied for the catalytic reduction of NO by CO on Pt(100) single-crystal surfaces through dynamic Monte Carlo simulations at low pressure and relatively high temperatures conditions. This study incorporates recent experimental evidence obtained for the same reaction on a Rh(111) surface, which modifies the reaction scheme used in previous approaches. The main consequence of such experimental evidence is that the production of N2 occurs through two parallel mechanisms: (a) the classical N + N recombination step; (b) the formation and subsequent decay of an (N-NO)* intermediate species as the fastest pathway. Moreover, different factors influencing the NO dissociation rate, the key step in the whole reaction, such as the availability of neighboring vacant sites, the formation of N-islands, and the presence of other NO and CO adsorbed species in the neighborhood, are also taken into account and their effects discussed. Sustained, modulated, irregular, and damped oscillations are observed in our analysis as well as the formation of cellular structures and turbulent patterns. The effect and the importance of each elementary reaction step on the behavior of the system are discussed.
Fil: Alas, S. J.. Universidad Autónoma Metropolitana; México
Fil: Zgrablich, Jorge Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina
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:11336/159774
Acceder
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spelling Study of oscillations and pattern formation in the NO+CO reaction on Pt(100) surfaces through dynamic Monte Carlo simulation: toward a realistic modelAlas, S. J.Zgrablich, Jorge Andreshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Oscillations and pattern formation driven by a surface reconstruction are studied for the catalytic reduction of NO by CO on Pt(100) single-crystal surfaces through dynamic Monte Carlo simulations at low pressure and relatively high temperatures conditions. This study incorporates recent experimental evidence obtained for the same reaction on a Rh(111) surface, which modifies the reaction scheme used in previous approaches. The main consequence of such experimental evidence is that the production of N2 occurs through two parallel mechanisms: (a) the classical N + N recombination step; (b) the formation and subsequent decay of an (N-NO)* intermediate species as the fastest pathway. Moreover, different factors influencing the NO dissociation rate, the key step in the whole reaction, such as the availability of neighboring vacant sites, the formation of N-islands, and the presence of other NO and CO adsorbed species in the neighborhood, are also taken into account and their effects discussed. Sustained, modulated, irregular, and damped oscillations are observed in our analysis as well as the formation of cellular structures and turbulent patterns. The effect and the importance of each elementary reaction step on the behavior of the system are discussed.Fil: Alas, S. J.. Universidad Autónoma Metropolitana; MéxicoFil: Zgrablich, Jorge Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; ArgentinaAmerican Chemical Society2006-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/159774Alas, S. J.; Zgrablich, Jorge Andres; Study of oscillations and pattern formation in the NO+CO reaction on Pt(100) surfaces through dynamic Monte Carlo simulation: toward a realistic model; American Chemical Society; Journal of Physical Chemistry B; 110; 19; 12-2006; 9499-95101089-5647CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp060793xinfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp060793xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:03:04Zoai:ri.conicet.gov.ar:11336/159774instacron: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:34982025-10-22 11:03:05.101CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Study of oscillations and pattern formation in the NO+CO reaction on Pt(100) surfaces through dynamic Monte Carlo simulation: toward a realistic model
title Study of oscillations and pattern formation in the NO+CO reaction on Pt(100) surfaces through dynamic Monte Carlo simulation: toward a realistic model
spellingShingle Study of oscillations and pattern formation in the NO+CO reaction on Pt(100) surfaces through dynamic Monte Carlo simulation: toward a realistic model
Alas, S. J.
title_short Study of oscillations and pattern formation in the NO+CO reaction on Pt(100) surfaces through dynamic Monte Carlo simulation: toward a realistic model
title_full Study of oscillations and pattern formation in the NO+CO reaction on Pt(100) surfaces through dynamic Monte Carlo simulation: toward a realistic model
title_fullStr Study of oscillations and pattern formation in the NO+CO reaction on Pt(100) surfaces through dynamic Monte Carlo simulation: toward a realistic model
title_full_unstemmed Study of oscillations and pattern formation in the NO+CO reaction on Pt(100) surfaces through dynamic Monte Carlo simulation: toward a realistic model
title_sort Study of oscillations and pattern formation in the NO+CO reaction on Pt(100) surfaces through dynamic Monte Carlo simulation: toward a realistic model
dc.creator.none.fl_str_mv Alas, S. J.
Zgrablich, Jorge Andres
author Alas, S. J.
author_facet Alas, S. J.
Zgrablich, Jorge Andres
author_role author
author2 Zgrablich, Jorge Andres
author2_role author
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Oscillations and pattern formation driven by a surface reconstruction are studied for the catalytic reduction of NO by CO on Pt(100) single-crystal surfaces through dynamic Monte Carlo simulations at low pressure and relatively high temperatures conditions. This study incorporates recent experimental evidence obtained for the same reaction on a Rh(111) surface, which modifies the reaction scheme used in previous approaches. The main consequence of such experimental evidence is that the production of N2 occurs through two parallel mechanisms: (a) the classical N + N recombination step; (b) the formation and subsequent decay of an (N-NO)* intermediate species as the fastest pathway. Moreover, different factors influencing the NO dissociation rate, the key step in the whole reaction, such as the availability of neighboring vacant sites, the formation of N-islands, and the presence of other NO and CO adsorbed species in the neighborhood, are also taken into account and their effects discussed. Sustained, modulated, irregular, and damped oscillations are observed in our analysis as well as the formation of cellular structures and turbulent patterns. The effect and the importance of each elementary reaction step on the behavior of the system are discussed.
Fil: Alas, S. J.. Universidad Autónoma Metropolitana; México
Fil: Zgrablich, Jorge Andres. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina
description Oscillations and pattern formation driven by a surface reconstruction are studied for the catalytic reduction of NO by CO on Pt(100) single-crystal surfaces through dynamic Monte Carlo simulations at low pressure and relatively high temperatures conditions. This study incorporates recent experimental evidence obtained for the same reaction on a Rh(111) surface, which modifies the reaction scheme used in previous approaches. The main consequence of such experimental evidence is that the production of N2 occurs through two parallel mechanisms: (a) the classical N + N recombination step; (b) the formation and subsequent decay of an (N-NO)* intermediate species as the fastest pathway. Moreover, different factors influencing the NO dissociation rate, the key step in the whole reaction, such as the availability of neighboring vacant sites, the formation of N-islands, and the presence of other NO and CO adsorbed species in the neighborhood, are also taken into account and their effects discussed. Sustained, modulated, irregular, and damped oscillations are observed in our analysis as well as the formation of cellular structures and turbulent patterns. The effect and the importance of each elementary reaction step on the behavior of the system are discussed.
publishDate 2006
dc.date.none.fl_str_mv 2006-12
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/11336/159774
Alas, S. J.; Zgrablich, Jorge Andres; Study of oscillations and pattern formation in the NO+CO reaction on Pt(100) surfaces through dynamic Monte Carlo simulation: toward a realistic model; American Chemical Society; Journal of Physical Chemistry B; 110; 19; 12-2006; 9499-9510
1089-5647
CONICET Digital
CONICET
url http://hdl.handle.net/11336/159774
identifier_str_mv Alas, S. J.; Zgrablich, Jorge Andres; Study of oscillations and pattern formation in the NO+CO reaction on Pt(100) surfaces through dynamic Monte Carlo simulation: toward a realistic model; American Chemical Society; Journal of Physical Chemistry B; 110; 19; 12-2006; 9499-9510
1089-5647
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://pubs.acs.org/doi/abs/10.1021/jp060793x
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp060793x
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 American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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 12.982451

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