Dimethylamine formation from N-nitrosodimethylamine adsorbed on the Ni{111} surface from first principles

Autores
Ranea, Victor Alejandro
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
N-nitrosodimethylamine (NDMA) reaction with coadsorbed hydrogen on the Ni{1 1 1} surface has been investigated in the low coverage regime using first-principles calculations. The results of previous calculations found that isolated NDMA adsorbs on the Ni surface in two different competitive ways as the two most stable configurations. In the upright configuration the adsorption is via the ON end. This configuration is slightly preferred energetically to the flat configuration, in which the interaction is via the ONN plane. However, this last configuration leads to a facile dissociation of the NDMA molecule via the N-N bond. In the present article, it is found that the formation of dimethylamine (DMA) and NO on the surface is preferred to the formation of other products on the surface from the flat configuration in the low NDMA coverage regime. Hydrogen is needed for the DMA formation. Besides that, high coverage of adsorbed hydrogen decreases the activation energy needed to break the N-N bond in the flat adsorption configuration
Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
Materia
N-Nitrosodimethylamine
Dimethylamine
Hydrogen
Ni{111} Surface
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/5097
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/5097
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Dimethylamine formation from N-nitrosodimethylamine adsorbed on the Ni{111} surface from first principlesRanea, Victor AlejandroN-NitrosodimethylamineDimethylamineHydrogenNi{111} Surfacehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1N-nitrosodimethylamine (NDMA) reaction with coadsorbed hydrogen on the Ni{1 1 1} surface has been investigated in the low coverage regime using first-principles calculations. The results of previous calculations found that isolated NDMA adsorbs on the Ni surface in two different competitive ways as the two most stable configurations. In the upright configuration the adsorption is via the ON end. This configuration is slightly preferred energetically to the flat configuration, in which the interaction is via the ONN plane. However, this last configuration leads to a facile dissociation of the NDMA molecule via the N-N bond. In the present article, it is found that the formation of dimethylamine (DMA) and NO on the surface is preferred to the formation of other products on the surface from the flat configuration in the low NDMA coverage regime. Hydrogen is needed for the DMA formation. Besides that, high coverage of adsorbed hydrogen decreases the activation energy needed to break the N-N bond in the flat adsorption configurationFil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; ArgentinaElsevier2014-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/5097Ranea, Victor Alejandro; Dimethylamine formation from N-nitrosodimethylamine adsorbed on the Ni{111} surface from first principles; Elsevier; Journal of Molecular Catalysis A: Chemical; 392; 5-2014; 157-1631381-1169enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1381116914002076info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molcata.2014.05.010info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:36:54Zoai:ri.conicet.gov.ar:11336/5097instacron: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 15:36:55.035CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Dimethylamine formation from N-nitrosodimethylamine adsorbed on the Ni{111} surface from first principles
title Dimethylamine formation from N-nitrosodimethylamine adsorbed on the Ni{111} surface from first principles
spellingShingle Dimethylamine formation from N-nitrosodimethylamine adsorbed on the Ni{111} surface from first principles
Ranea, Victor Alejandro
N-Nitrosodimethylamine
Dimethylamine
Hydrogen
Ni{111} Surface
title_short Dimethylamine formation from N-nitrosodimethylamine adsorbed on the Ni{111} surface from first principles
title_full Dimethylamine formation from N-nitrosodimethylamine adsorbed on the Ni{111} surface from first principles
title_fullStr Dimethylamine formation from N-nitrosodimethylamine adsorbed on the Ni{111} surface from first principles
title_full_unstemmed Dimethylamine formation from N-nitrosodimethylamine adsorbed on the Ni{111} surface from first principles
title_sort Dimethylamine formation from N-nitrosodimethylamine adsorbed on the Ni{111} surface from first principles
dc.creator.none.fl_str_mv Ranea, Victor Alejandro
author Ranea, Victor Alejandro
author_facet Ranea, Victor Alejandro
author_role author
dc.subject.none.fl_str_mv N-Nitrosodimethylamine
Dimethylamine
Hydrogen
Ni{111} Surface
topic N-Nitrosodimethylamine
Dimethylamine
Hydrogen
Ni{111} Surface
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv N-nitrosodimethylamine (NDMA) reaction with coadsorbed hydrogen on the Ni{1 1 1} surface has been investigated in the low coverage regime using first-principles calculations. The results of previous calculations found that isolated NDMA adsorbs on the Ni surface in two different competitive ways as the two most stable configurations. In the upright configuration the adsorption is via the ON end. This configuration is slightly preferred energetically to the flat configuration, in which the interaction is via the ONN plane. However, this last configuration leads to a facile dissociation of the NDMA molecule via the N-N bond. In the present article, it is found that the formation of dimethylamine (DMA) and NO on the surface is preferred to the formation of other products on the surface from the flat configuration in the low NDMA coverage regime. Hydrogen is needed for the DMA formation. Besides that, high coverage of adsorbed hydrogen decreases the activation energy needed to break the N-N bond in the flat adsorption configuration
Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina. Universidad Nacional de La Plata; Argentina
description N-nitrosodimethylamine (NDMA) reaction with coadsorbed hydrogen on the Ni{1 1 1} surface has been investigated in the low coverage regime using first-principles calculations. The results of previous calculations found that isolated NDMA adsorbs on the Ni surface in two different competitive ways as the two most stable configurations. In the upright configuration the adsorption is via the ON end. This configuration is slightly preferred energetically to the flat configuration, in which the interaction is via the ONN plane. However, this last configuration leads to a facile dissociation of the NDMA molecule via the N-N bond. In the present article, it is found that the formation of dimethylamine (DMA) and NO on the surface is preferred to the formation of other products on the surface from the flat configuration in the low NDMA coverage regime. Hydrogen is needed for the DMA formation. Besides that, high coverage of adsorbed hydrogen decreases the activation energy needed to break the N-N bond in the flat adsorption configuration
publishDate 2014
dc.date.none.fl_str_mv 2014-05
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/11336/5097
Ranea, Victor Alejandro; Dimethylamine formation from N-nitrosodimethylamine adsorbed on the Ni{111} surface from first principles; Elsevier; Journal of Molecular Catalysis A: Chemical; 392; 5-2014; 157-163
1381-1169
url http://hdl.handle.net/11336/5097
identifier_str_mv Ranea, Victor Alejandro; Dimethylamine formation from N-nitrosodimethylamine adsorbed on the Ni{111} surface from first principles; Elsevier; Journal of Molecular Catalysis A: Chemical; 392; 5-2014; 157-163
1381-1169
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1381116914002076
info:eu-repo/semantics/altIdentifier/doi/
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molcata.2014.05.010
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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 13.22299

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