NO and NO 2 Adsorption on Terrace, Step, and Corner Sites of the BaO Surface from DFT Calculations

Autores
Branda, Maria Marta; Di Valentin, Cristiana; Pacchioni, Gianfranco
Año de publicación
2004
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
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
Fil: Di Valentin, Cristiana. Universita di Milano-Bicocca; Italia. Istituto Nazionale per la Fisica della Materia; Italia
Fil: Pacchioni, Gianfranco. Universita di Milano-Bicocca; Italia. Istituto Nazionale per la Fisica della Materia; Italia
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acceso abierto
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https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
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CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/72545
Acceder
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network_name_str CONICET Digital (CONICET)
spelling NO and NO 2 Adsorption on Terrace, Step, and Corner Sites of the BaO Surface from DFT CalculationsBranda, Maria MartaDi Valentin, CristianaPacchioni, Gianfrancohttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The 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.Fil: Branda, Maria Marta. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universita di Milano-Bicocca; Italia. Istituto Nazionale per la Fisica della Materia; ItaliaFil: Di Valentin, Cristiana. Universita di Milano-Bicocca; Italia. Istituto Nazionale per la Fisica della Materia; ItaliaFil: Pacchioni, Gianfranco. Universita di Milano-Bicocca; Italia. Istituto Nazionale per la Fisica della Materia; ItaliaAmerican Chemical Society2004-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/72545Branda, 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; 4752-47581520-6106CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp035862binfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp035862binfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:35:53Zoai:ri.conicet.gov.ar:11336/72545instacron: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:34982025-09-29 09:35:53.868CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv NO and NO 2 Adsorption on Terrace, Step, and Corner Sites of the BaO Surface from DFT Calculations
title NO and NO 2 Adsorption on Terrace, Step, and Corner Sites of the BaO Surface from DFT Calculations
spellingShingle NO and NO 2 Adsorption on Terrace, Step, and Corner Sites of the BaO Surface from DFT Calculations
Branda, Maria Marta
title_short NO and NO 2 Adsorption on Terrace, Step, and Corner Sites of the BaO Surface from DFT Calculations
title_full NO and NO 2 Adsorption on Terrace, Step, and Corner Sites of the BaO Surface from DFT Calculations
title_fullStr NO and NO 2 Adsorption on Terrace, Step, and Corner Sites of the BaO Surface from DFT Calculations
title_full_unstemmed NO and NO 2 Adsorption on Terrace, Step, and Corner Sites of the BaO Surface from DFT Calculations
title_sort NO and NO 2 Adsorption on Terrace, Step, and Corner Sites of the BaO Surface from DFT Calculations
dc.creator.none.fl_str_mv Branda, Maria Marta
Di Valentin, Cristiana
Pacchioni, Gianfranco
author Branda, Maria Marta
author_facet Branda, Maria Marta
Di Valentin, Cristiana
Pacchioni, Gianfranco
author_role author
author2 Di Valentin, Cristiana
Pacchioni, Gianfranco
author2_role author
author
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
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
Fil: Di Valentin, Cristiana. Universita di Milano-Bicocca; Italia. Istituto Nazionale per la Fisica della Materia; Italia
Fil: Pacchioni, Gianfranco. Universita di Milano-Bicocca; Italia. Istituto Nazionale per la Fisica della Materia; Italia
description 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.
publishDate 2004
dc.date.none.fl_str_mv 2004-04
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/11336/72545
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
1520-6106
CONICET Digital
CONICET
url http://hdl.handle.net/11336/72545
identifier_str_mv 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
1520-6106
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp035862b
info:eu-repo/semantics/altIdentifier/doi/10.1021/jp035862b
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
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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 American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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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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 13.070432

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