A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces

The geometries and binding energies of CO<sub>2</sub> adsorbates on Pt(100) and Pt(111) cluster surfaces were calculated by means of an improved version of the extended Hückel molecular orbital method. The polarization of the surface by an applied electric potential and coadsorption of H...

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Autores principales: Zinola Sánchez, Carlos Fernando, Gomis-Bas, C., Estiú, Guillermina, Castro, Eduardo Alberto, Arvia, Alejandro Jorge
Formato: Articulo
Lenguaje:Inglés
Publicado: 1998
Materias:
Ciencias Exactas
Química
Carbon Dioxide Adsorbates
Binding energies
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/118385
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-118385
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
Carbon Dioxide Adsorbates
Binding energies
spellingShingle Ciencias Exactas
Química
Carbon Dioxide Adsorbates
Binding energies
Zinola Sánchez, Carlos Fernando
Gomis-Bas, C.
Estiú, Guillermina
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces
topic_facet Ciencias Exactas
Química
Carbon Dioxide Adsorbates
Binding energies
description The geometries and binding energies of CO<sub>2</sub> adsorbates on Pt(100) and Pt(111) cluster surfaces were calculated by means of an improved version of the extended Hückel molecular orbital method. The polarization of the surface by an applied electric potential and coadsorption of H atoms were included in the model. For simulated applied potentials in the range -1.0 to 1.0 V, CO<sub>2</sub> coordination geometries (side-on, formate) involving two adsorbate atoms bonded to the surface are favored, regardless the surface topology and the presence of coadsorbed H atoms. In agreement with experiment, larger binding energies are always calculated for the Pt(100) cluster surface.
format Articulo
Articulo
author Zinola Sánchez, Carlos Fernando
Gomis-Bas, C.
Estiú, Guillermina
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author_facet Zinola Sánchez, Carlos Fernando
Gomis-Bas, C.
Estiú, Guillermina
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author_sort Zinola Sánchez, Carlos Fernando
title A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces
title_short A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces
title_full A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces
title_fullStr A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces
title_full_unstemmed A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces
title_sort semiempirical quantum approach to the formation of carbon dioxide adsorbates on pt(100) and pt(111) cluster surfaces
publishDate 1998
url http://sedici.unlp.edu.ar/handle/10915/118385
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