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dc.contributor.author
Branda, Maria Marta
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dc.contributor.author
Di Valentin, Cristiana
dc.contributor.author
Pacchioni, Gianfranco
dc.date.available
2019-03-26T16:01:34Z
dc.date.issued
2004-04
dc.identifier.citation
Branda, Maria Marta; Di Valentin, Cristiana; Pacchioni, Gianfranco; NO and NO 2 Adsorption on Terrace, Step, and Corner Sites of the BaO Surface from DFT Calculations; American Chemical Society; Journal of Physical Chemistry B; 108; 15; 4-2004; 4752-4758
dc.identifier.issn
1520-6106
dc.identifier.uri
http://hdl.handle.net/11336/72545
dc.description.abstract
The adsorption of NO and NO2 molecules at the BaO surface has been investigated by means of density functional theory (DFT) cluster model calculations. Regular adsorption sites at flat terraces have been compared with those on steps and corners. The properties of the adsorbed molecules have been monitored by computing various observable properties, such as core level binding energies, hyperfine coupling constants, and vibrational frequencies. NO binds strongly at the oxide anions at terraces, steps, and corners of the BaO surface. The bonding has a substantial polarity due to delocalization of charge from the surface to the adsorbate, but cannot be described as a full charge transfer interaction. The spin is almost entirely localized on the NO adsorbed molecule. NO2 binds to the BaO surface in two different ways, N-down and O-down. In both orientations the oxide anion on the surface is oxidized with formation of an NO2 - species which interacts electrostatically with the neighboring Ba cations. The spin is localized on the surface anions by the effect of the creation of a hole in the O(2p) valence shell. The O-down mode is more stable on terrace sites, while on low-coordinated sites the two orientations have similar stabilities. For both NO and NO2 the low-coordinated sites exhibit a much larger reactivity than the flat terraces. The formation of O- ions in the case of NO2 adsorption can be very important for the further reactivity of the surface.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject.classification
Otras Ciencias Físicas
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
NO and NO 2 Adsorption on Terrace, Step, and Corner Sites of the BaO Surface from 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
2019-03-15T19:22:44Z
dc.journal.volume
108
dc.journal.number
15
dc.journal.pagination
4752-4758
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Washington
dc.description.fil
Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universita di Milano-Bicocca; Italia. Istituto Nazionale per la Fisica della Materia; Italia
dc.description.fil
Fil: Di Valentin, Cristiana. Universita di Milano-Bicocca; Italia. Istituto Nazionale per la Fisica della Materia; Italia
dc.description.fil
Fil: Pacchioni, Gianfranco. Universita di Milano-Bicocca; Italia. Istituto Nazionale per la Fisica della Materia; Italia
dc.journal.title
Journal of Physical Chemistry B
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp035862b
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1021/jp035862b
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