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

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...

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Autores principales: Paredes Olivera, P., Estiú, Guillermina, Castro, Eduardo Alberto, Arvia, Alejandro Jorge
Formato: Articulo
Lenguaje:Inglés
Publicado: 1994
Materias:
Ciencias Exactas
Química
Quantum chemistry
Carbon monoxide
Hückel molecular-orbital calculations
Adsorbed ensembles
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/118616
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-118616
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Química
Quantum chemistry
Carbon monoxide
Hückel molecular-orbital calculations
Adsorbed ensembles
spellingShingle Ciencias Exactas
Química
Quantum chemistry
Carbon monoxide
Hückel molecular-orbital calculations
Adsorbed ensembles
Paredes Olivera, P.
Estiú, Guillermina
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
A quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clusters
topic_facet Ciencias Exactas
Química
Quantum chemistry
Carbon monoxide
Hückel molecular-orbital calculations
Adsorbed ensembles
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.
format Articulo
Articulo
author Paredes Olivera, P.
Estiú, Guillermina
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author_facet Paredes Olivera, P.
Estiú, Guillermina
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author_sort Paredes Olivera, P.
title A quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clusters
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 quantum chemistry description of carbon monoxide and water absorbates on single-crystal rhodium and platinum clusters
publishDate 1994
url http://sedici.unlp.edu.ar/handle/10915/118616
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