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

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...

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Autores principales: Estiú, Guillermina, Maluendes, S., Castro, Eduardo Alberto, Arvia, Alejandro Jorge
Formato: Articulo
Lenguaje:Inglés
Publicado: 1990
Materias:
Ciencias Exactas
Química
Electro-oxidation
Extended Hückel method
Adsorbed carbon monoxide
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/118634
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-118634
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
Electro-oxidation
Extended Hückel method
Adsorbed carbon monoxide
spellingShingle Ciencias Exactas
Química
Electro-oxidation
Extended Hückel method
Adsorbed carbon monoxide
Estiú, Guillermina
Maluendes, S.
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters
topic_facet Ciencias Exactas
Química
Electro-oxidation
Extended Hückel method
Adsorbed carbon monoxide
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.
format Articulo
Articulo
author Estiú, Guillermina
Maluendes, S.
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author_facet Estiú, Guillermina
Maluendes, S.
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author_sort Estiú, Guillermina
title A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters
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 quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters
publishDate 1990
url http://sedici.unlp.edu.ar/handle/10915/118634
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