A semiempirical quantum chemistry approach to possible structures and energies of hydrogen atoms adsorbed on Pt(100) and Pt(111) clusters at a simulated Pt/aqueous electrochemical...

Autores
Zinola Sánchez, Carlos Fernando; Arvia, Alejandro Jorge
Año de publicación
1996
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Extended Hueckel molecular orbital calculations for the adsorption of H-atoms in a simulated aqueous electrochemical environment on Pt(111) and Pt(100) clusters were made. Different adsorbate configurations were considered. H-atom adsorption on hollow sites coadsorbed with an on top OH-species for Pt(111), and H-atom adsorption on bridge sites for Pt(100) are favoured. At potentials lower than the hydrogen electrode equilibrium potential, H-adatom configurations involving subsurface Pt atoms can also be formed. For both Pt(111) and Pt(100), these structures are probably related to species involved in the H-atom electrosorption and hydrogen evolution reaction.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Química
Hydrogen
Platinum
Semiempirical methods
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:10915/118641
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/118641
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling A semiempirical quantum chemistry approach to possible structures and energies of hydrogen atoms adsorbed on Pt(100) and Pt(111) clusters at a simulated Pt/aqueous electrochemical interfaceZinola Sánchez, Carlos FernandoArvia, Alejandro JorgeCiencias ExactasQuímicaHydrogenPlatinumSemiempirical methodsExtended Hueckel molecular orbital calculations for the adsorption of H-atoms in a simulated aqueous electrochemical environment on Pt(111) and Pt(100) clusters were made. Different adsorbate configurations were considered. H-atom adsorption on hollow sites coadsorbed with an on top OH-species for Pt(111), and H-atom adsorption on bridge sites for Pt(100) are favoured. At potentials lower than the hydrogen electrode equilibrium potential, H-adatom configurations involving subsurface Pt atoms can also be formed. For both Pt(111) and Pt(100), these structures are probably related to species involved in the H-atom electrosorption and hydrogen evolution reaction.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas1996info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf2267-2273http://sedici.unlp.edu.ar/handle/10915/118641enginfo:eu-repo/semantics/altIdentifier/issn/0013-4686info:eu-repo/semantics/altIdentifier/doi/10.1016/0013-4686(96)00054-0info: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:UNLP2025-10-22T17:08:50Zoai:sedici.unlp.edu.ar:10915/118641Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-10-22 17:08:50.579SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv A semiempirical quantum chemistry approach to possible structures and energies of hydrogen atoms adsorbed on Pt(100) and Pt(111) clusters at a simulated Pt/aqueous electrochemical interface
title A semiempirical quantum chemistry approach to possible structures and energies of hydrogen atoms adsorbed on Pt(100) and Pt(111) clusters at a simulated Pt/aqueous electrochemical interface
spellingShingle A semiempirical quantum chemistry approach to possible structures and energies of hydrogen atoms adsorbed on Pt(100) and Pt(111) clusters at a simulated Pt/aqueous electrochemical interface
Zinola Sánchez, Carlos Fernando
Ciencias Exactas
Química
Hydrogen
Platinum
Semiempirical methods
title_short A semiempirical quantum chemistry approach to possible structures and energies of hydrogen atoms adsorbed on Pt(100) and Pt(111) clusters at a simulated Pt/aqueous electrochemical interface
title_full A semiempirical quantum chemistry approach to possible structures and energies of hydrogen atoms adsorbed on Pt(100) and Pt(111) clusters at a simulated Pt/aqueous electrochemical interface
title_fullStr A semiempirical quantum chemistry approach to possible structures and energies of hydrogen atoms adsorbed on Pt(100) and Pt(111) clusters at a simulated Pt/aqueous electrochemical interface
title_full_unstemmed A semiempirical quantum chemistry approach to possible structures and energies of hydrogen atoms adsorbed on Pt(100) and Pt(111) clusters at a simulated Pt/aqueous electrochemical interface
title_sort A semiempirical quantum chemistry approach to possible structures and energies of hydrogen atoms adsorbed on Pt(100) and Pt(111) clusters at a simulated Pt/aqueous electrochemical interface
dc.creator.none.fl_str_mv Zinola Sánchez, Carlos Fernando
Arvia, Alejandro Jorge
author Zinola Sánchez, Carlos Fernando
author_facet Zinola Sánchez, Carlos Fernando
Arvia, Alejandro Jorge
author_role author
author2 Arvia, Alejandro Jorge
author2_role author
dc.subject.none.fl_str_mv Ciencias Exactas
Química
Hydrogen
Platinum
Semiempirical methods
topic Ciencias Exactas
Química
Hydrogen
Platinum
Semiempirical methods
dc.description.none.fl_txt_mv Extended Hueckel molecular orbital calculations for the adsorption of H-atoms in a simulated aqueous electrochemical environment on Pt(111) and Pt(100) clusters were made. Different adsorbate configurations were considered. H-atom adsorption on hollow sites coadsorbed with an on top OH-species for Pt(111), and H-atom adsorption on bridge sites for Pt(100) are favoured. At potentials lower than the hydrogen electrode equilibrium potential, H-adatom configurations involving subsurface Pt atoms can also be formed. For both Pt(111) and Pt(100), these structures are probably related to species involved in the H-atom electrosorption and hydrogen evolution reaction.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description Extended Hueckel molecular orbital calculations for the adsorption of H-atoms in a simulated aqueous electrochemical environment on Pt(111) and Pt(100) clusters were made. Different adsorbate configurations were considered. H-atom adsorption on hollow sites coadsorbed with an on top OH-species for Pt(111), and H-atom adsorption on bridge sites for Pt(100) are favoured. At potentials lower than the hydrogen electrode equilibrium potential, H-adatom configurations involving subsurface Pt atoms can also be formed. For both Pt(111) and Pt(100), these structures are probably related to species involved in the H-atom electrosorption and hydrogen evolution reaction.
publishDate 1996
dc.date.none.fl_str_mv 1996
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/10915/118641
url http://sedici.unlp.edu.ar/handle/10915/118641
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0013-4686
info:eu-repo/semantics/altIdentifier/doi/10.1016/0013-4686(96)00054-0
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
2267-2273
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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