Isocyanate (NCO) evidence in the CO + NO reaction over palladium

Autores
Garda, Graciela Raquel; Castellani, Norberto Jorge
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the present work the NCO formation from N and CO species is theoretically studied using a computational method based on density functional theory (DFT) and a periodic slab model. For that purpose, the (100) and (111) faces of Pd have been considered, with two different pathways on both surfaces comprising the displacement of CO species. The overall processes are endothermic on Pd(100) and exothermic on Pd(111) and the corresponding energy barriers are larger on Pd(100), compared to Pd(111). Hence, in agreement with the experimental data the NCO formation is more favored on Pd(111). The results are rationalized taking into account charge distributions and electronic structure parameters.
Fil: Garda, Graciela Raquel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Materia
Chemisorption
Dft
Isocyanate Formation
No + Co
Palladium 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:11336/38058

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spelling Isocyanate (NCO) evidence in the CO + NO reaction over palladiumGarda, Graciela RaquelCastellani, Norberto JorgeChemisorptionDftIsocyanate FormationNo + CoPalladium Catalysthttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2In the present work the NCO formation from N and CO species is theoretically studied using a computational method based on density functional theory (DFT) and a periodic slab model. For that purpose, the (100) and (111) faces of Pd have been considered, with two different pathways on both surfaces comprising the displacement of CO species. The overall processes are endothermic on Pd(100) and exothermic on Pd(111) and the corresponding energy barriers are larger on Pd(100), compared to Pd(111). Hence, in agreement with the experimental data the NCO formation is more favored on Pd(111). The results are rationalized taking into account charge distributions and electronic structure parameters.Fil: Garda, Graciela Raquel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaElsevier Science2015-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/38058Garda, Graciela Raquel; Castellani, Norberto Jorge; Isocyanate (NCO) evidence in the CO + NO reaction over palladium; Elsevier Science; Applied Catalysis A: General; 494; 3-2015; 48-560926-860XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.apcata.2015.01.025info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0926860X1500040Xinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:29:51Zoai:ri.conicet.gov.ar:11336/38058instacron: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:34982025-10-15 15:29:51.997CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Isocyanate (NCO) evidence in the CO + NO reaction over palladium
title Isocyanate (NCO) evidence in the CO + NO reaction over palladium
spellingShingle Isocyanate (NCO) evidence in the CO + NO reaction over palladium
Garda, Graciela Raquel
Chemisorption
Dft
Isocyanate Formation
No + Co
Palladium Catalyst
title_short Isocyanate (NCO) evidence in the CO + NO reaction over palladium
title_full Isocyanate (NCO) evidence in the CO + NO reaction over palladium
title_fullStr Isocyanate (NCO) evidence in the CO + NO reaction over palladium
title_full_unstemmed Isocyanate (NCO) evidence in the CO + NO reaction over palladium
title_sort Isocyanate (NCO) evidence in the CO + NO reaction over palladium
dc.creator.none.fl_str_mv Garda, Graciela Raquel
Castellani, Norberto Jorge
author Garda, Graciela Raquel
author_facet Garda, Graciela Raquel
Castellani, Norberto Jorge
author_role author
author2 Castellani, Norberto Jorge
author2_role author
dc.subject.none.fl_str_mv Chemisorption
Dft
Isocyanate Formation
No + Co
Palladium Catalyst
topic Chemisorption
Dft
Isocyanate Formation
No + Co
Palladium Catalyst
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv In the present work the NCO formation from N and CO species is theoretically studied using a computational method based on density functional theory (DFT) and a periodic slab model. For that purpose, the (100) and (111) faces of Pd have been considered, with two different pathways on both surfaces comprising the displacement of CO species. The overall processes are endothermic on Pd(100) and exothermic on Pd(111) and the corresponding energy barriers are larger on Pd(100), compared to Pd(111). Hence, in agreement with the experimental data the NCO formation is more favored on Pd(111). The results are rationalized taking into account charge distributions and electronic structure parameters.
Fil: Garda, Graciela Raquel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
description In the present work the NCO formation from N and CO species is theoretically studied using a computational method based on density functional theory (DFT) and a periodic slab model. For that purpose, the (100) and (111) faces of Pd have been considered, with two different pathways on both surfaces comprising the displacement of CO species. The overall processes are endothermic on Pd(100) and exothermic on Pd(111) and the corresponding energy barriers are larger on Pd(100), compared to Pd(111). Hence, in agreement with the experimental data the NCO formation is more favored on Pd(111). The results are rationalized taking into account charge distributions and electronic structure parameters.
publishDate 2015
dc.date.none.fl_str_mv 2015-03
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/11336/38058
Garda, Graciela Raquel; Castellani, Norberto Jorge; Isocyanate (NCO) evidence in the CO + NO reaction over palladium; Elsevier Science; Applied Catalysis A: General; 494; 3-2015; 48-56
0926-860X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/38058
identifier_str_mv Garda, Graciela Raquel; Castellani, Norberto Jorge; Isocyanate (NCO) evidence in the CO + NO reaction over palladium; Elsevier Science; Applied Catalysis A: General; 494; 3-2015; 48-56
0926-860X
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.apcata.2015.01.025
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0926860X1500040X
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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