A quantum chemistry approach to the electro-oxidation of CO adsorbed on Rh (111) cluster surfaces

Autores
Paredes Olivera, P.; Estiú, Guillermina; 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 Rh(111) single-crystal clusters in the presence of H2O is described. Calculations were based on the atom super-position and electron delocalization method. Different stabilization energies for ensembles of the type [Me]N(CO)n(OH)m for M = Rh or Pt are given. The stability of possible CO adsorbate configurations on Rh(111) surfaces depends on the applied electric potential in a way which is directly comparable with the one reported previously for CO adsorbates on Pt(111). Only linearly bonded CO adsorbates appear to be involved in the electrochemical CO oxidative interaction with H2O molecules on both Rh(111) and Pt(111).
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Química
Ciencias Exactas
Quantum chemistry
Electrooxidation
CO adsorbate configurations
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:10915/118627
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/118627
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling A quantum chemistry approach to the electro-oxidation of CO adsorbed on Rh (111) cluster surfacesParedes Olivera, P.Estiú, GuillerminaCastro, Eduardo AlbertoArvia, Alejandro JorgeQuímicaCiencias ExactasQuantum chemistryElectrooxidationCO adsorbate configurationsA molecular-orbital interpretation of the electro-oxidation of CO adsorbed on Rh(111) single-crystal clusters in the presence of H2O is described. Calculations were based on the atom super-position and electron delocalization method. Different stabilization energies for ensembles of the type [Me]<sub>N</sub>(CO)<sub>n</sub>(OH)<sub>m</sub> for M = Rh or Pt are given. The stability of possible CO adsorbate configurations on Rh(111) surfaces depends on the applied electric potential in a way which is directly comparable with the one reported previously for CO adsorbates on Pt(111). Only linearly bonded CO adsorbates appear to be involved in the electrochemical CO oxidative interaction with H<sub>2</sub>O molecules on both Rh(111) and Pt(111).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/pdf379-391http://sedici.unlp.edu.ar/handle/10915/118627enginfo:eu-repo/semantics/altIdentifier/issn/0166-1280info:eu-repo/semantics/altIdentifier/doi/10.1016/0166-1280(90)80063-Tinfo: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:UNLP2025-09-03T11:00:01Zoai:sedici.unlp.edu.ar:10915/118627Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-03 11:00:02.268SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv A quantum chemistry approach to the electro-oxidation of CO adsorbed on Rh (111) cluster surfaces
title A quantum chemistry approach to the electro-oxidation of CO adsorbed on Rh (111) cluster surfaces
spellingShingle A quantum chemistry approach to the electro-oxidation of CO adsorbed on Rh (111) cluster surfaces
Paredes Olivera, P.
Química
Ciencias Exactas
Quantum chemistry
Electrooxidation
CO adsorbate configurations
title_short A quantum chemistry approach to the electro-oxidation of CO adsorbed on Rh (111) cluster surfaces
title_full A quantum chemistry approach to the electro-oxidation of CO adsorbed on Rh (111) cluster surfaces
title_fullStr A quantum chemistry approach to the electro-oxidation of CO adsorbed on Rh (111) cluster surfaces
title_full_unstemmed A quantum chemistry approach to the electro-oxidation of CO adsorbed on Rh (111) cluster surfaces
title_sort A quantum chemistry approach to the electro-oxidation of CO adsorbed on Rh (111) cluster surfaces
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 Química
Ciencias Exactas
Quantum chemistry
Electrooxidation
CO adsorbate configurations
topic Química
Ciencias Exactas
Quantum chemistry
Electrooxidation
CO adsorbate configurations
dc.description.none.fl_txt_mv A molecular-orbital interpretation of the electro-oxidation of CO adsorbed on Rh(111) single-crystal clusters in the presence of H2O is described. Calculations were based on the atom super-position and electron delocalization method. Different stabilization energies for ensembles of the type [Me]<sub>N</sub>(CO)<sub>n</sub>(OH)<sub>m</sub> for M = Rh or Pt are given. The stability of possible CO adsorbate configurations on Rh(111) surfaces depends on the applied electric potential in a way which is directly comparable with the one reported previously for CO adsorbates on Pt(111). Only linearly bonded CO adsorbates appear to be involved in the electrochemical CO oxidative interaction with H<sub>2</sub>O molecules on both Rh(111) and Pt(111).
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description A molecular-orbital interpretation of the electro-oxidation of CO adsorbed on Rh(111) single-crystal clusters in the presence of H2O is described. Calculations were based on the atom super-position and electron delocalization method. Different stabilization energies for ensembles of the type [Me]<sub>N</sub>(CO)<sub>n</sub>(OH)<sub>m</sub> for M = Rh or Pt are given. The stability of possible CO adsorbate configurations on Rh(111) surfaces depends on the applied electric potential in a way which is directly comparable with the one reported previously for CO adsorbates on Pt(111). Only linearly bonded CO adsorbates appear to be involved in the electrochemical CO oxidative interaction with H<sub>2</sub>O molecules on both Rh(111) and Pt(111).
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/10915/118627
url http://sedici.unlp.edu.ar/handle/10915/118627
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0166-1280
info:eu-repo/semantics/altIdentifier/doi/10.1016/0166-1280(90)80063-T
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
379-391
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 13.13397

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