A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters

Autores
Estiú, Guillermina; Maluendes, S.; Castro, Eduardo Alberto; Arvia, Alejandro Jorge
Año de publicación
1990
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A molecular orbital interpretation of the electro-oxidation of CO adsorbed on Pt (100) and Pt (111) single-crystal clusters, based on the extended Hückel method, is presented. The metal surfaces are simulated with different (Pt)N clusters (N = 25 for Pt (100) and N = 19 for Pt (111)), and the influence of the applied potential is introduced by properly shifting the energy of the metal valence band. The multiplicity of the voltammetric peaks resulting for the reaction emerges from the potential-dependent stabilization energies of different ensembles of the type (Pt)N(CO)n(OH)m associated with the different CO coverages and coordination geometries. Data derived from the calculations indicate that only a linearly-bonded CO adsorbate appears to be most likely one involved in the electrochemical oxidative interactions.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Química
Electro-oxidation
Extended Hückel method
Adsorbed carbon monoxide
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/118634
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/118634
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clustersEstiú, GuillerminaMaluendes, S.Castro, Eduardo AlbertoArvia, Alejandro JorgeCiencias ExactasQuímicaElectro-oxidationExtended Hückel methodAdsorbed carbon monoxideA molecular orbital interpretation of the electro-oxidation of CO adsorbed on Pt (100) and Pt (111) single-crystal clusters, based on the extended Hückel method, is presented. The metal surfaces are simulated with different (Pt)<sub>N</sub> clusters (N = 25 for Pt (100) and N = 19 for Pt (111)), and the influence of the applied potential is introduced by properly shifting the energy of the metal valence band. The multiplicity of the voltammetric peaks resulting for the reaction emerges from the potential-dependent stabilization energies of different ensembles of the type (Pt)<sub>N</sub>(CO)<sub>n</sub>(OH)<sub>m</sub> associated with the different CO coverages and coordination geometries. Data derived from the calculations indicate that only a linearly-bonded CO adsorbate appears to be most likely one involved in the electrochemical oxidative interactions.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas1990info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf303-318http://sedici.unlp.edu.ar/handle/10915/118634enginfo:eu-repo/semantics/altIdentifier/issn/0022-0728info:eu-repo/semantics/altIdentifier/doi/10.1016/0022-0728(90)87397-3info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-10-22T17:08:50Zoai:sedici.unlp.edu.ar:10915/118634Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:08:50.573SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters
title A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters
spellingShingle A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters
Estiú, Guillermina
Ciencias Exactas
Química
Electro-oxidation
Extended Hückel method
Adsorbed carbon monoxide
title_short A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters
title_full A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters
title_fullStr A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters
title_full_unstemmed A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters
title_sort A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters
dc.creator.none.fl_str_mv Estiú, Guillermina
Maluendes, S.
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author Estiú, Guillermina
author_facet Estiú, Guillermina
Maluendes, S.
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author_role author
author2 Maluendes, S.
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author2_role author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
Electro-oxidation
Extended Hückel method
Adsorbed carbon monoxide
topic Ciencias Exactas
Química
Electro-oxidation
Extended Hückel method
Adsorbed carbon monoxide
dc.description.none.fl_txt_mv A molecular orbital interpretation of the electro-oxidation of CO adsorbed on Pt (100) and Pt (111) single-crystal clusters, based on the extended Hückel method, is presented. The metal surfaces are simulated with different (Pt)<sub>N</sub> clusters (N = 25 for Pt (100) and N = 19 for Pt (111)), and the influence of the applied potential is introduced by properly shifting the energy of the metal valence band. The multiplicity of the voltammetric peaks resulting for the reaction emerges from the potential-dependent stabilization energies of different ensembles of the type (Pt)<sub>N</sub>(CO)<sub>n</sub>(OH)<sub>m</sub> associated with the different CO coverages and coordination geometries. Data derived from the calculations indicate that only a linearly-bonded CO adsorbate appears to be most likely one involved in the electrochemical oxidative interactions.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description A molecular orbital interpretation of the electro-oxidation of CO adsorbed on Pt (100) and Pt (111) single-crystal clusters, based on the extended Hückel method, is presented. The metal surfaces are simulated with different (Pt)<sub>N</sub> clusters (N = 25 for Pt (100) and N = 19 for Pt (111)), and the influence of the applied potential is introduced by properly shifting the energy of the metal valence band. The multiplicity of the voltammetric peaks resulting for the reaction emerges from the potential-dependent stabilization energies of different ensembles of the type (Pt)<sub>N</sub>(CO)<sub>n</sub>(OH)<sub>m</sub> associated with the different CO coverages and coordination geometries. Data derived from the calculations indicate that only a linearly-bonded CO adsorbate appears to be most likely one involved in the electrochemical oxidative interactions.
publishDate 1990
dc.date.none.fl_str_mv 1990
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/118634
url http://sedici.unlp.edu.ar/handle/10915/118634
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0022-0728
info:eu-repo/semantics/altIdentifier/doi/10.1016/0022-0728(90)87397-3
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
303-318
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 12.982451

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