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

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 P...

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Autores principales: Zinola Sánchez, Carlos Fernando, Arvia, Alejandro Jorge
Formato: Articulo
Lenguaje:Inglés
Publicado: 1996
Materias:
Ciencias Exactas
Química
Hydrogen
Platinum
Semiempirical methods
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/118641
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-118641
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
Hydrogen
Platinum
Semiempirical methods
spellingShingle Ciencias Exactas
Química
Hydrogen
Platinum
Semiempirical methods
Zinola Sánchez, Carlos Fernando
Arvia, Alejandro Jorge
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
topic_facet Ciencias Exactas
Química
Hydrogen
Platinum
Semiempirical methods
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.
format Articulo
Articulo
author Zinola Sánchez, Carlos Fernando
Arvia, Alejandro Jorge
author_facet Zinola Sánchez, Carlos Fernando
Arvia, Alejandro Jorge
author_sort Zinola Sánchez, Carlos Fernando
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
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 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
publishDate 1996
url http://sedici.unlp.edu.ar/handle/10915/118641
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