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dc.contributor.author
Zubieta, Carolina Edith
dc.contributor.author
Castellani, Norberto Jorge
dc.contributor.author
Ferullo, Ricardo
dc.date.available
2015-09-18T18:48:44Z
dc.date.issued
2013-04-01
dc.identifier.citation
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
dc.identifier.issn
2210-271X
dc.identifier.uri
http://hdl.handle.net/11336/2009
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
No
dc.subject
Bao Particle
dc.subject
Peroxo
dc.subject
Nox Storage
dc.subject
Dft
dc.subject.classification
Ingeniería de Procesos Químicos
dc.subject.classification
Ingeniería Química
dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS
dc.title
High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-03-30 10:35:44.97925-03
dc.journal.volume
1009
dc.journal.pagination
1-7
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Zubieta, Carolina Edith. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina;
dc.description.fil
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina;
dc.description.fil
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Química del Sur; Argentina.;
dc.journal.title
Computational and Theoretical Chemistry
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S2210271X1300008X
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/doi:10.1016/j.comptc.2012.12.026
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