High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations

Autores
Zubieta, Carolina Edith; Castellani, Norberto Jorge; Ferullo, Ricardo
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The reactivity of the NO molecule with peroxo groups (O2/2-) present on Ba6O6 particles are studied using the density functional theory (DFT). Bulk-like and hexagonal structures were considered. The surface peroxo groups were modeled by adding an oxygen atom (Oa) to a structural oxygen anion (Os). Calculations indicate that the NO molecule can extract either oxygen atom of the peroxo species to form NO2 by surpassing an activation barrier of only 0.2 eV or less. In particular, the NO2 formation via the extraction of Os involves a transition state in which an interchange is produced between Oa and Os. The predicted high reactivity is in agreement with experiments performed on defect-rich BaO wherein NO activation is observed to occur on surface peroxo groups.
Fil: Zubieta, Carolina Edith. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. 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; Argentina;
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Química del Sur; Argentina.;
Materia
No
Bao Particle
Peroxo
Nox Storage
Dft
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:11336/2009
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculationsZubieta, Carolina EdithCastellani, Norberto JorgeFerullo, RicardoNoBao ParticlePeroxoNox StorageDfthttps://purl.org/becyt/ford/2.4https://purl.org/becyt/ford/2The reactivity of the NO molecule with peroxo groups (O2/2-) present on Ba6O6 particles are studied using the density functional theory (DFT). Bulk-like and hexagonal structures were considered. The surface peroxo groups were modeled by adding an oxygen atom (Oa) to a structural oxygen anion (Os). Calculations indicate that the NO molecule can extract either oxygen atom of the peroxo species to form NO2 by surpassing an activation barrier of only 0.2 eV or less. In particular, the NO2 formation via the extraction of Os involves a transition state in which an interchange is produced between Oa and Os. The predicted high reactivity is in agreement with experiments performed on defect-rich BaO wherein NO activation is observed to occur on surface peroxo groups.Fil: Zubieta, Carolina Edith. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. 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; Argentina;Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Química del Sur; Argentina.;Elsevier2013-04-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/2009Zubieta, Carolina Edith; Castellani, Norberto Jorge; Ferullo, Ricardo; High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations; Elsevier; Computational and Theoretical Chemistry; 1009; 01-4-2013; 1-72210-271Xenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S2210271X1300008Xinfo:eu-repo/semantics/altIdentifier/doi/doi:10.1016/j.comptc.2012.12.026info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:21:37Zoai:ri.conicet.gov.ar:11336/2009instacron: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:34982025-09-10 13:21:38.037CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations
title High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations
spellingShingle High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations
Zubieta, Carolina Edith
No
Bao Particle
Peroxo
Nox Storage
Dft
title_short High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations
title_full High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations
title_fullStr High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations
title_full_unstemmed High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations
title_sort High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations
dc.creator.none.fl_str_mv Zubieta, Carolina Edith
Castellani, Norberto Jorge
Ferullo, Ricardo
author Zubieta, Carolina Edith
author_facet Zubieta, Carolina Edith
Castellani, Norberto Jorge
Ferullo, Ricardo
author_role author
author2 Castellani, Norberto Jorge
Ferullo, Ricardo
author2_role author
author
dc.subject.none.fl_str_mv No
Bao Particle
Peroxo
Nox Storage
Dft
topic No
Bao Particle
Peroxo
Nox Storage
Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.4
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The reactivity of the NO molecule with peroxo groups (O2/2-) present on Ba6O6 particles are studied using the density functional theory (DFT). Bulk-like and hexagonal structures were considered. The surface peroxo groups were modeled by adding an oxygen atom (Oa) to a structural oxygen anion (Os). Calculations indicate that the NO molecule can extract either oxygen atom of the peroxo species to form NO2 by surpassing an activation barrier of only 0.2 eV or less. In particular, the NO2 formation via the extraction of Os involves a transition state in which an interchange is produced between Oa and Os. The predicted high reactivity is in agreement with experiments performed on defect-rich BaO wherein NO activation is observed to occur on surface peroxo groups.
Fil: Zubieta, Carolina Edith. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. 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; Argentina;
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Química del Sur; Argentina.;
description The reactivity of the NO molecule with peroxo groups (O2/2-) present on Ba6O6 particles are studied using the density functional theory (DFT). Bulk-like and hexagonal structures were considered. The surface peroxo groups were modeled by adding an oxygen atom (Oa) to a structural oxygen anion (Os). Calculations indicate that the NO molecule can extract either oxygen atom of the peroxo species to form NO2 by surpassing an activation barrier of only 0.2 eV or less. In particular, the NO2 formation via the extraction of Os involves a transition state in which an interchange is produced between Oa and Os. The predicted high reactivity is in agreement with experiments performed on defect-rich BaO wherein NO activation is observed to occur on surface peroxo groups.
publishDate 2013
dc.date.none.fl_str_mv 2013-04-01
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/11336/2009
Zubieta, Carolina Edith; Castellani, Norberto Jorge; Ferullo, Ricardo; High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations; Elsevier; Computational and Theoretical Chemistry; 1009; 01-4-2013; 1-7
2210-271X
url http://hdl.handle.net/11336/2009
identifier_str_mv Zubieta, Carolina Edith; Castellani, Norberto Jorge; Ferullo, Ricardo; High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations; Elsevier; Computational and Theoretical Chemistry; 1009; 01-4-2013; 1-7
2210-271X
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/S2210271X1300008X
info:eu-repo/semantics/altIdentifier/doi/doi:10.1016/j.comptc.2012.12.026
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
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 12.48226

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