A quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clusters

Autores
Paredes Olivera, P.; Estiú, Guillermina; Castro, Eduardo Alberto; Arvia, Alejandro Jorge
Año de publicación
1994
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Extended Hückel molecular-orbital calculations of CO and HO adsorbed ensembles on single-crystal Pt and Rh clusters are presented. The energy ranges related to the stability of adsorbed ensembles of the type (Me)N(CO)n(OH)m, where Me stands for Rh(100), Rh(111), Pt(100) and Pt(111), were calculated for various coordination geometries and applied potential conditions. A stability inversion potential was found for each ensemble. A correlation was obtained between the stability inversion potentials resulting from the different adsorbed ensembles and the potentials of the current peaks related to the voltammetric oxidation of CO adsorbates on Pt and Rh resulting from comparable potential perturbation conditions.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Química
Quantum chemistry
Carbon monoxide
Hückel molecular-orbital calculations
Adsorbed ensembles
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:10915/118616
Acceder
id SEDICI_efd8b0f3e8d61209f8a3842bbe83216c
oai_identifier_str oai:sedici.unlp.edu.ar:10915/118616
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling A quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clustersParedes Olivera, P.Estiú, GuillerminaCastro, Eduardo AlbertoArvia, Alejandro JorgeCiencias ExactasQuímicaQuantum chemistryCarbon monoxideHückel molecular-orbital calculationsAdsorbed ensemblesExtended Hückel molecular-orbital calculations of CO and HO adsorbed ensembles on single-crystal Pt and Rh clusters are presented. The energy ranges related to the stability of adsorbed ensembles of the type (Me)<sub>N</sub>(CO)<sub>n</sub>(OH)<sub>m</sub>, where Me stands for Rh(100), Rh(111), Pt(100) and Pt(111), were calculated for various coordination geometries and applied potential conditions. A stability inversion potential was found for each ensemble. A correlation was obtained between the stability inversion potentials resulting from the different adsorbed ensembles and the potentials of the current peaks related to the voltammetric oxidation of CO adsorbates on Pt and Rh resulting from comparable potential perturbation conditions.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas1994info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf131-144http://sedici.unlp.edu.ar/handle/10915/118616enginfo:eu-repo/semantics/altIdentifier/issn/1572-6657info:eu-repo/semantics/altIdentifier/doi/10.1016/0022-0728(94)87091-8info: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:10915/118616Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:08:50.519SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv A quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clusters
title A quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clusters
spellingShingle A quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clusters
Paredes Olivera, P.
Ciencias Exactas
Química
Quantum chemistry
Carbon monoxide
Hückel molecular-orbital calculations
Adsorbed ensembles
title_short A quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clusters
title_full A quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clusters
title_fullStr A quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clusters
title_full_unstemmed A quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clusters
title_sort A quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clusters
dc.creator.none.fl_str_mv Paredes Olivera, P.
Estiú, Guillermina
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author Paredes Olivera, P.
author_facet Paredes Olivera, P.
Estiú, Guillermina
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author_role author
author2 Estiú, Guillermina
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author2_role author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
Quantum chemistry
Carbon monoxide
Hückel molecular-orbital calculations
Adsorbed ensembles
topic Ciencias Exactas
Química
Quantum chemistry
Carbon monoxide
Hückel molecular-orbital calculations
Adsorbed ensembles
dc.description.none.fl_txt_mv Extended Hückel molecular-orbital calculations of CO and HO adsorbed ensembles on single-crystal Pt and Rh clusters are presented. The energy ranges related to the stability of adsorbed ensembles of the type (Me)<sub>N</sub>(CO)<sub>n</sub>(OH)<sub>m</sub>, where Me stands for Rh(100), Rh(111), Pt(100) and Pt(111), were calculated for various coordination geometries and applied potential conditions. A stability inversion potential was found for each ensemble. A correlation was obtained between the stability inversion potentials resulting from the different adsorbed ensembles and the potentials of the current peaks related to the voltammetric oxidation of CO adsorbates on Pt and Rh resulting from comparable potential perturbation conditions.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description Extended Hückel molecular-orbital calculations of CO and HO adsorbed ensembles on single-crystal Pt and Rh clusters are presented. The energy ranges related to the stability of adsorbed ensembles of the type (Me)<sub>N</sub>(CO)<sub>n</sub>(OH)<sub>m</sub>, where Me stands for Rh(100), Rh(111), Pt(100) and Pt(111), were calculated for various coordination geometries and applied potential conditions. A stability inversion potential was found for each ensemble. A correlation was obtained between the stability inversion potentials resulting from the different adsorbed ensembles and the potentials of the current peaks related to the voltammetric oxidation of CO adsorbates on Pt and Rh resulting from comparable potential perturbation conditions.
publishDate 1994
dc.date.none.fl_str_mv 1994
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/10915/118616
url http://sedici.unlp.edu.ar/handle/10915/118616
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1572-6657
info:eu-repo/semantics/altIdentifier/doi/10.1016/0022-0728(94)87091-8
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
131-144
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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