The Complex Thiol-Palladium Interface: A Theoretical and Experimental Study

Autores
Carro, P.; Corthey, Gastón; Rubert, Aldo Alberto; Benitez, Guillermo Alfredo; Fonticelli, Mariano Hernán; Salvarezza, Roberto Carlos
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
This paper presents a theoretical study of the surface structures and thermodynamic stability of different thiol and sulfide structures present on the palladium surface as a function of the chemical potential of the thiol species. It has been found that as the chemical potential of the thiol is increased, the initially clean palladium surface is covered by a ( √ 3 x √ 3)R30º sulfur lattice. Further increase in the thiol pressure or concentration leads to the formation of a denser ( √ 7 x √ 7)R19.1º sulfur lattice, which finally undergoes a phase transition to form a complex ( √ 7 x √ 7)R19.1º sulfurþ thiol adlayer (3/7 sulfur þ 2/7 thiol coverage). This transition is accompanied by a strong reconstruction of the Pd(111) surface. The formation of these surface structures has been explained in terms of the catalytic properties of the palladium surface. These results have been compared with X-ray photoelectron spectroscopy results obtained for thiols adsorbed on different palladium surfaces.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Química
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:10915/106656
Acceder
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network_name_str SEDICI (UNLP)
spelling The Complex Thiol-Palladium Interface: A Theoretical and Experimental StudyCarro, P.Corthey, GastónRubert, Aldo AlbertoBenitez, Guillermo AlfredoFonticelli, Mariano HernánSalvarezza, Roberto CarlosQuímicaThis paper presents a theoretical study of the surface structures and thermodynamic stability of different thiol and sulfide structures present on the palladium surface as a function of the chemical potential of the thiol species. It has been found that as the chemical potential of the thiol is increased, the initially clean palladium surface is covered by a ( √ 3 x √ 3)R30º sulfur lattice. Further increase in the thiol pressure or concentration leads to the formation of a denser ( √ 7 x √ 7)R19.1º sulfur lattice, which finally undergoes a phase transition to form a complex ( √ 7 x √ 7)R19.1º sulfurþ thiol adlayer (3/7 sulfur þ 2/7 thiol coverage). This transition is accompanied by a strong reconstruction of the Pd(111) surface. The formation of these surface structures has been explained in terms of the catalytic properties of the palladium surface. These results have been compared with X-ray photoelectron spectroscopy results obtained for thiols adsorbed on different palladium surfaces.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2010info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf14655-14662http://sedici.unlp.edu.ar/handle/10915/106656enginfo:eu-repo/semantics/altIdentifier/issn/1520-5827info:eu-repo/semantics/altIdentifier/doi/10.1021/la102505cinfo: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:UNLP2026-01-14T13:48:16Zoai:sedici.unlp.edu.ar:10915/106656Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292026-01-14 13:48:16.873SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv The Complex Thiol-Palladium Interface: A Theoretical and Experimental Study
title The Complex Thiol-Palladium Interface: A Theoretical and Experimental Study
spellingShingle The Complex Thiol-Palladium Interface: A Theoretical and Experimental Study
Carro, P.
Química
title_short The Complex Thiol-Palladium Interface: A Theoretical and Experimental Study
title_full The Complex Thiol-Palladium Interface: A Theoretical and Experimental Study
title_fullStr The Complex Thiol-Palladium Interface: A Theoretical and Experimental Study
title_full_unstemmed The Complex Thiol-Palladium Interface: A Theoretical and Experimental Study
title_sort The Complex Thiol-Palladium Interface: A Theoretical and Experimental Study
dc.creator.none.fl_str_mv Carro, P.
Corthey, Gastón
Rubert, Aldo Alberto
Benitez, Guillermo Alfredo
Fonticelli, Mariano Hernán
Salvarezza, Roberto Carlos
author Carro, P.
author_facet Carro, P.
Corthey, Gastón
Rubert, Aldo Alberto
Benitez, Guillermo Alfredo
Fonticelli, Mariano Hernán
Salvarezza, Roberto Carlos
author_role author
author2 Corthey, Gastón
Rubert, Aldo Alberto
Benitez, Guillermo Alfredo
Fonticelli, Mariano Hernán
Salvarezza, Roberto Carlos
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Química
topic Química
dc.description.none.fl_txt_mv This paper presents a theoretical study of the surface structures and thermodynamic stability of different thiol and sulfide structures present on the palladium surface as a function of the chemical potential of the thiol species. It has been found that as the chemical potential of the thiol is increased, the initially clean palladium surface is covered by a ( √ 3 x √ 3)R30º sulfur lattice. Further increase in the thiol pressure or concentration leads to the formation of a denser ( √ 7 x √ 7)R19.1º sulfur lattice, which finally undergoes a phase transition to form a complex ( √ 7 x √ 7)R19.1º sulfurþ thiol adlayer (3/7 sulfur þ 2/7 thiol coverage). This transition is accompanied by a strong reconstruction of the Pd(111) surface. The formation of these surface structures has been explained in terms of the catalytic properties of the palladium surface. These results have been compared with X-ray photoelectron spectroscopy results obtained for thiols adsorbed on different palladium surfaces.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description This paper presents a theoretical study of the surface structures and thermodynamic stability of different thiol and sulfide structures present on the palladium surface as a function of the chemical potential of the thiol species. It has been found that as the chemical potential of the thiol is increased, the initially clean palladium surface is covered by a ( √ 3 x √ 3)R30º sulfur lattice. Further increase in the thiol pressure or concentration leads to the formation of a denser ( √ 7 x √ 7)R19.1º sulfur lattice, which finally undergoes a phase transition to form a complex ( √ 7 x √ 7)R19.1º sulfurþ thiol adlayer (3/7 sulfur þ 2/7 thiol coverage). This transition is accompanied by a strong reconstruction of the Pd(111) surface. The formation of these surface structures has been explained in terms of the catalytic properties of the palladium surface. These results have been compared with X-ray photoelectron spectroscopy results obtained for thiols adsorbed on different palladium surfaces.
publishDate 2010
dc.date.none.fl_str_mv 2010
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/10915/106656
url http://sedici.unlp.edu.ar/handle/10915/106656
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1520-5827
info:eu-repo/semantics/altIdentifier/doi/10.1021/la102505c
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
14655-14662
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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