Toward the study of catalytic reactions under industrial conditions: A contaminated CO oxidation model
- Autores
- Bustos Giunta, Victor Angel; Uñac, Rodolfo Omar; Zgrablich, Giorgio
- Año de publicación
- 2001
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Recent trends in surface chemistry are trying to bridge the gap between ideal ultrahigh vacuum (UHV) studies and results of catalytic reactions under industrial conditions. These conditions are mainly characterized by a heterogeneous active phase, high pressure and the presence of contaminant species. In the present work we address the last of these three factors. More precisely we study the effects of a contaminating species, whose only action is adsorption and desorption being otherwise inert, on the kinetics of CO oxidation on transition metals. We introduce a suitably modified Ziff-Gulari-Barshad model, a contaminated ZGB model, and obtain by Monte Carlo simulations the behavior of the steady state of the system for different CO and contaminant concentrations. We find that the reaction window shrinks with increasing contaminant concentration until it disappears at a critical value. Moreover, we find that the classical lower bound ZGB irreversible phase transition is unaffected while the upper bound first order transition transforms continuously into a second order one with increasing contaminant concentration, as revealed by the behavior of critical exponents.
Fil: Bustos Giunta, Victor Angel. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina
Fil: Uñac, Rodolfo Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; 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
Fil: Zgrablich, Giorgio. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina - Materia
-
CONTAMINANT SPECIES
MONTE CARLO SIMULATIONS
ZGB MODEL - 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:11336/129516
Ver los metadatos del registro completo
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Toward the study of catalytic reactions under industrial conditions: A contaminated CO oxidation modelBustos Giunta, Victor AngelUñac, Rodolfo OmarZgrablich, GiorgioCONTAMINANT SPECIESMONTE CARLO SIMULATIONSZGB MODELhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Recent trends in surface chemistry are trying to bridge the gap between ideal ultrahigh vacuum (UHV) studies and results of catalytic reactions under industrial conditions. These conditions are mainly characterized by a heterogeneous active phase, high pressure and the presence of contaminant species. In the present work we address the last of these three factors. More precisely we study the effects of a contaminating species, whose only action is adsorption and desorption being otherwise inert, on the kinetics of CO oxidation on transition metals. We introduce a suitably modified Ziff-Gulari-Barshad model, a contaminated ZGB model, and obtain by Monte Carlo simulations the behavior of the steady state of the system for different CO and contaminant concentrations. We find that the reaction window shrinks with increasing contaminant concentration until it disappears at a critical value. Moreover, we find that the classical lower bound ZGB irreversible phase transition is unaffected while the upper bound first order transition transforms continuously into a second order one with increasing contaminant concentration, as revealed by the behavior of critical exponents.Fil: Bustos Giunta, Victor Angel. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; ArgentinaFil: Uñac, Rodolfo Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; Argentina. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; ArgentinaFil: Zgrablich, Giorgio. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; ArgentinaElsevier Science2001-02-20info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/129516Bustos Giunta, Victor Angel; Uñac, Rodolfo Omar; Zgrablich, Giorgio; Toward the study of catalytic reactions under industrial conditions: A contaminated CO oxidation model; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 167; 1-2; 20-2-2001; 121-1281381-1169CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S1381116900004994info:eu-repo/semantics/altIdentifier/doi/10.1016/S1381-1169(00)00499-4info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:46:00Zoai:ri.conicet.gov.ar:11336/129516instacron: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 10:46:00.802CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Toward the study of catalytic reactions under industrial conditions: A contaminated CO oxidation model |
title |
Toward the study of catalytic reactions under industrial conditions: A contaminated CO oxidation model |
spellingShingle |
Toward the study of catalytic reactions under industrial conditions: A contaminated CO oxidation model Bustos Giunta, Victor Angel CONTAMINANT SPECIES MONTE CARLO SIMULATIONS ZGB MODEL |
title_short |
Toward the study of catalytic reactions under industrial conditions: A contaminated CO oxidation model |
title_full |
Toward the study of catalytic reactions under industrial conditions: A contaminated CO oxidation model |
title_fullStr |
Toward the study of catalytic reactions under industrial conditions: A contaminated CO oxidation model |
title_full_unstemmed |
Toward the study of catalytic reactions under industrial conditions: A contaminated CO oxidation model |
title_sort |
Toward the study of catalytic reactions under industrial conditions: A contaminated CO oxidation model |
dc.creator.none.fl_str_mv |
Bustos Giunta, Victor Angel Uñac, Rodolfo Omar Zgrablich, Giorgio |
author |
Bustos Giunta, Victor Angel |
author_facet |
Bustos Giunta, Victor Angel Uñac, Rodolfo Omar Zgrablich, Giorgio |
author_role |
author |
author2 |
Uñac, Rodolfo Omar Zgrablich, Giorgio |
author2_role |
author author |
dc.subject.none.fl_str_mv |
CONTAMINANT SPECIES MONTE CARLO SIMULATIONS ZGB MODEL |
topic |
CONTAMINANT SPECIES MONTE CARLO SIMULATIONS ZGB MODEL |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
Recent trends in surface chemistry are trying to bridge the gap between ideal ultrahigh vacuum (UHV) studies and results of catalytic reactions under industrial conditions. These conditions are mainly characterized by a heterogeneous active phase, high pressure and the presence of contaminant species. In the present work we address the last of these three factors. More precisely we study the effects of a contaminating species, whose only action is adsorption and desorption being otherwise inert, on the kinetics of CO oxidation on transition metals. We introduce a suitably modified Ziff-Gulari-Barshad model, a contaminated ZGB model, and obtain by Monte Carlo simulations the behavior of the steady state of the system for different CO and contaminant concentrations. We find that the reaction window shrinks with increasing contaminant concentration until it disappears at a critical value. Moreover, we find that the classical lower bound ZGB irreversible phase transition is unaffected while the upper bound first order transition transforms continuously into a second order one with increasing contaminant concentration, as revealed by the behavior of critical exponents. Fil: Bustos Giunta, Victor Angel. Universidad Nacional de San Luis. Facultad de Ciencias Fisico Matematicas y Naturales. Departamento de Fisica. Laboratorio de Ciencias de Superficies y Medios Porosos; Argentina Fil: Uñac, Rodolfo Omar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich". Universidad Nacional de San Luis. Facultad de Ciencias Físico Matemáticas y Naturales. Instituto de Física Aplicada "Dr. Jorge Andrés Zgrablich"; 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 Fil: Zgrablich, Giorgio. 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 |
Recent trends in surface chemistry are trying to bridge the gap between ideal ultrahigh vacuum (UHV) studies and results of catalytic reactions under industrial conditions. These conditions are mainly characterized by a heterogeneous active phase, high pressure and the presence of contaminant species. In the present work we address the last of these three factors. More precisely we study the effects of a contaminating species, whose only action is adsorption and desorption being otherwise inert, on the kinetics of CO oxidation on transition metals. We introduce a suitably modified Ziff-Gulari-Barshad model, a contaminated ZGB model, and obtain by Monte Carlo simulations the behavior of the steady state of the system for different CO and contaminant concentrations. We find that the reaction window shrinks with increasing contaminant concentration until it disappears at a critical value. Moreover, we find that the classical lower bound ZGB irreversible phase transition is unaffected while the upper bound first order transition transforms continuously into a second order one with increasing contaminant concentration, as revealed by the behavior of critical exponents. |
publishDate |
2001 |
dc.date.none.fl_str_mv |
2001-02-20 |
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/11336/129516 Bustos Giunta, Victor Angel; Uñac, Rodolfo Omar; Zgrablich, Giorgio; Toward the study of catalytic reactions under industrial conditions: A contaminated CO oxidation model; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 167; 1-2; 20-2-2001; 121-128 1381-1169 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/129516 |
identifier_str_mv |
Bustos Giunta, Victor Angel; Uñac, Rodolfo Omar; Zgrablich, Giorgio; Toward the study of catalytic reactions under industrial conditions: A contaminated CO oxidation model; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 167; 1-2; 20-2-2001; 121-128 1381-1169 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://www.sciencedirect.com/science/article/abs/pii/S1381116900004994 info:eu-repo/semantics/altIdentifier/doi/10.1016/S1381-1169(00)00499-4 |
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 |
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 |
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CONICET Digital (CONICET) |
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CONICET Digital (CONICET) |
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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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1844614500517412864 |
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13.070432 |