NCO formation from CO and NH species over Rh2: A density functional theory study

Autores
Ferullo, Ricardo; Castellani, Norberto Jorge
Año de publicación
2004
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the present work, the density functional theory formalism was used to study the reaction between coadsorbed CO and NH species, the last coming from ammonia decomposition, to form NCO over Rh2. The optimized structures for each stage of the reaction were obtained and a μ 2(N,C)-CONH precursor state towards the NCO formation was found. The transition states structures were also modeled, which allowed to analyze the reaction pathway. When CO and NH species approach each other, they form easily the precursor state. From this stage, it decomposes to NCO and H surpassing an activation barrier of 1.17 eV. This picture is in agreement with the infrared spectroscopy results obtained in the reaction of CO with NH3 over Rh/Al2O3 catalysts: a gradual decreasing of the feature assigned to the precursor state with a parallel increasing of the characteristic band due to the NCO asymmetric stretching mode.
Fil: Ferullo, Ricardo. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Materia
DENSITY FUNCTIONAL THEORY
NCO FORMATION
RH CATALYST
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:11336/96900
Acceder
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network_name_str CONICET Digital (CONICET)
spelling NCO formation from CO and NH species over Rh2: A density functional theory studyFerullo, RicardoCastellani, Norberto JorgeDENSITY FUNCTIONAL THEORYNCO FORMATIONRH CATALYSThttps://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2In the present work, the density functional theory formalism was used to study the reaction between coadsorbed CO and NH species, the last coming from ammonia decomposition, to form NCO over Rh2. The optimized structures for each stage of the reaction were obtained and a μ 2(N,C)-CONH precursor state towards the NCO formation was found. The transition states structures were also modeled, which allowed to analyze the reaction pathway. When CO and NH species approach each other, they form easily the precursor state. From this stage, it decomposes to NCO and H surpassing an activation barrier of 1.17 eV. This picture is in agreement with the infrared spectroscopy results obtained in the reaction of CO with NH3 over Rh/Al2O3 catalysts: a gradual decreasing of the feature assigned to the precursor state with a parallel increasing of the characteristic band due to the NCO asymmetric stretching mode.Fil: Ferullo, Ricardo. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; ArgentinaFil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaElsevier Science2004-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/96900Ferullo, Ricardo; Castellani, Norberto Jorge; NCO formation from CO and NH species over Rh2: A density functional theory study; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 212; 1-2; 4-2004; 359-3641381-1169CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.molcata.2003.12.011info:eu-repo/semantics/altIdentifier/url/sciencedirect.com/science/article/pii/S1381116903008185info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:51:34Zoai:ri.conicet.gov.ar:11336/96900instacron: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 09:51:34.704CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv NCO formation from CO and NH species over Rh2: A density functional theory study
title NCO formation from CO and NH species over Rh2: A density functional theory study
spellingShingle NCO formation from CO and NH species over Rh2: A density functional theory study
Ferullo, Ricardo
DENSITY FUNCTIONAL THEORY
NCO FORMATION
RH CATALYST
title_short NCO formation from CO and NH species over Rh2: A density functional theory study
title_full NCO formation from CO and NH species over Rh2: A density functional theory study
title_fullStr NCO formation from CO and NH species over Rh2: A density functional theory study
title_full_unstemmed NCO formation from CO and NH species over Rh2: A density functional theory study
title_sort NCO formation from CO and NH species over Rh2: A density functional theory study
dc.creator.none.fl_str_mv Ferullo, Ricardo
Castellani, Norberto Jorge
author Ferullo, Ricardo
author_facet Ferullo, Ricardo
Castellani, Norberto Jorge
author_role author
author2 Castellani, Norberto Jorge
author2_role author
dc.subject.none.fl_str_mv DENSITY FUNCTIONAL THEORY
NCO FORMATION
RH CATALYST
topic DENSITY FUNCTIONAL THEORY
NCO FORMATION
RH CATALYST
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv In the present work, the density functional theory formalism was used to study the reaction between coadsorbed CO and NH species, the last coming from ammonia decomposition, to form NCO over Rh2. The optimized structures for each stage of the reaction were obtained and a μ 2(N,C)-CONH precursor state towards the NCO formation was found. The transition states structures were also modeled, which allowed to analyze the reaction pathway. When CO and NH species approach each other, they form easily the precursor state. From this stage, it decomposes to NCO and H surpassing an activation barrier of 1.17 eV. This picture is in agreement with the infrared spectroscopy results obtained in the reaction of CO with NH3 over Rh/Al2O3 catalysts: a gradual decreasing of the feature assigned to the precursor state with a parallel increasing of the characteristic band due to the NCO asymmetric stretching mode.
Fil: Ferullo, Ricardo. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
description In the present work, the density functional theory formalism was used to study the reaction between coadsorbed CO and NH species, the last coming from ammonia decomposition, to form NCO over Rh2. The optimized structures for each stage of the reaction were obtained and a μ 2(N,C)-CONH precursor state towards the NCO formation was found. The transition states structures were also modeled, which allowed to analyze the reaction pathway. When CO and NH species approach each other, they form easily the precursor state. From this stage, it decomposes to NCO and H surpassing an activation barrier of 1.17 eV. This picture is in agreement with the infrared spectroscopy results obtained in the reaction of CO with NH3 over Rh/Al2O3 catalysts: a gradual decreasing of the feature assigned to the precursor state with a parallel increasing of the characteristic band due to the NCO asymmetric stretching mode.
publishDate 2004
dc.date.none.fl_str_mv 2004-04
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/11336/96900
Ferullo, Ricardo; Castellani, Norberto Jorge; NCO formation from CO and NH species over Rh2: A density functional theory study; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 212; 1-2; 4-2004; 359-364
1381-1169
CONICET Digital
CONICET
url http://hdl.handle.net/11336/96900
identifier_str_mv Ferullo, Ricardo; Castellani, Norberto Jorge; NCO formation from CO and NH species over Rh2: A density functional theory study; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 212; 1-2; 4-2004; 359-364
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/doi/10.1016/j.molcata.2003.12.011
info:eu-repo/semantics/altIdentifier/url/sciencedirect.com/science/article/pii/S1381116903008185
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
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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