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

Autores
Zinola Sánchez, Carlos Fernando; Gomis-Bas, C.; Estiú, Guillermina; Castro, Eduardo Alberto; Arvia, Alejandro Jorge
Año de publicación
1998
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The geometries and binding energies of CO2 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, CO2 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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Química
Carbon Dioxide Adsorbates
Binding energies
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:10915/118385
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/118385
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster SurfacesZinola Sánchez, Carlos FernandoGomis-Bas, C.Estiú, GuillerminaCastro, Eduardo AlbertoArvia, Alejandro JorgeCiencias ExactasQuímicaCarbon Dioxide AdsorbatesBinding energiesThe 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.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas1998info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf3901-3908http://sedici.unlp.edu.ar/handle/10915/118385enginfo:eu-repo/semantics/altIdentifier/issn/0743-7463info: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:UNLP2025-10-22T17:08:45Zoai:sedici.unlp.edu.ar:10915/118385Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:08:45.833SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces
title A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces
spellingShingle A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces
Zinola Sánchez, Carlos Fernando
Ciencias Exactas
Química
Carbon Dioxide Adsorbates
Binding energies
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 A Semiempirical Quantum Approach to the Formation of Carbon Dioxide Adsorbates on Pt(100) and Pt(111) Cluster Surfaces
dc.creator.none.fl_str_mv Zinola Sánchez, Carlos Fernando
Gomis-Bas, C.
Estiú, Guillermina
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author Zinola Sánchez, Carlos Fernando
author_facet Zinola Sánchez, Carlos Fernando
Gomis-Bas, C.
Estiú, Guillermina
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author_role author
author2 Gomis-Bas, C.
Estiú, Guillermina
Castro, Eduardo Alberto
Arvia, Alejandro Jorge
author2_role author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
Carbon Dioxide Adsorbates
Binding energies
topic Ciencias Exactas
Química
Carbon Dioxide Adsorbates
Binding energies
dc.description.none.fl_txt_mv 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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
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.
publishDate 1998
dc.date.none.fl_str_mv 1998
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/10915/118385
url http://sedici.unlp.edu.ar/handle/10915/118385
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0743-7463
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
3901-3908
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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