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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/38058
Ver los metadatos del registro completo
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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) |
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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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1846083437490864128 |
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13.22299 |