Reactivity of a Pt(100) cluster modified by adsorption of a nickel tetramer

Autores
Ortiz, E. V.; Lopez, M. B.; Castro, Eduardo Alberto
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The aim of this paper is to report a study of the reactivity of Pt(100) cluster and the same system modified by a nickel tetramer towards the atomic hydrogen adsorption. This study was carried out in the framework of density functional theory which provides global and local indexes that can be used to characterize the reactivity. The analyzed reactivity descriptors were: chemical potential, chemical hardness, electrophilicity index and Fukui function. The results showed that the global reactivity descriptor predicts that the platinum cluster modified by nickel is more reactive than the pure platinum cluster and that the local Fukui function provides information about the most susceptible site to electrophilic attack in platinum cluster.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Pt(100) cluster
reactivity
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:10915/82753
Acceder
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network_acronym_str SEDICI
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network_name_str SEDICI (UNLP)
spelling Reactivity of a Pt(100) cluster modified by adsorption of a nickel tetramerOrtiz, E. V.Lopez, M. B.Castro, Eduardo AlbertoCiencias ExactasPt(100) clusterreactivityThe aim of this paper is to report a study of the reactivity of Pt(100) cluster and the same system modified by a nickel tetramer towards the atomic hydrogen adsorption. This study was carried out in the framework of density functional theory which provides global and local indexes that can be used to characterize the reactivity. The analyzed reactivity descriptors were: chemical potential, chemical hardness, electrophilicity index and Fukui function. The results showed that the global reactivity descriptor predicts that the platinum cluster modified by nickel is more reactive than the pure platinum cluster and that the local Fukui function provides information about the most susceptible site to electrophilic attack in platinum cluster.Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2009info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/82753enginfo:eu-repo/semantics/altIdentifier/issn/1742-6588info:eu-repo/semantics/altIdentifier/doi/10.1088/1742-6596/167/1/012021info: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:UNLP2025-09-29T11:15:36Zoai:sedici.unlp.edu.ar:10915/82753Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:15:37.1SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Reactivity of a Pt(100) cluster modified by adsorption of a nickel tetramer
title Reactivity of a Pt(100) cluster modified by adsorption of a nickel tetramer
spellingShingle Reactivity of a Pt(100) cluster modified by adsorption of a nickel tetramer
Ortiz, E. V.
Ciencias Exactas
Pt(100) cluster
reactivity
title_short Reactivity of a Pt(100) cluster modified by adsorption of a nickel tetramer
title_full Reactivity of a Pt(100) cluster modified by adsorption of a nickel tetramer
title_fullStr Reactivity of a Pt(100) cluster modified by adsorption of a nickel tetramer
title_full_unstemmed Reactivity of a Pt(100) cluster modified by adsorption of a nickel tetramer
title_sort Reactivity of a Pt(100) cluster modified by adsorption of a nickel tetramer
dc.creator.none.fl_str_mv Ortiz, E. V.
Lopez, M. B.
Castro, Eduardo Alberto
author Ortiz, E. V.
author_facet Ortiz, E. V.
Lopez, M. B.
Castro, Eduardo Alberto
author_role author
author2 Lopez, M. B.
Castro, Eduardo Alberto
author2_role author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Pt(100) cluster
reactivity
topic Ciencias Exactas
Pt(100) cluster
reactivity
dc.description.none.fl_txt_mv The aim of this paper is to report a study of the reactivity of Pt(100) cluster and the same system modified by a nickel tetramer towards the atomic hydrogen adsorption. This study was carried out in the framework of density functional theory which provides global and local indexes that can be used to characterize the reactivity. The analyzed reactivity descriptors were: chemical potential, chemical hardness, electrophilicity index and Fukui function. The results showed that the global reactivity descriptor predicts that the platinum cluster modified by nickel is more reactive than the pure platinum cluster and that the local Fukui function provides information about the most susceptible site to electrophilic attack in platinum cluster.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description The aim of this paper is to report a study of the reactivity of Pt(100) cluster and the same system modified by a nickel tetramer towards the atomic hydrogen adsorption. This study was carried out in the framework of density functional theory which provides global and local indexes that can be used to characterize the reactivity. The analyzed reactivity descriptors were: chemical potential, chemical hardness, electrophilicity index and Fukui function. The results showed that the global reactivity descriptor predicts that the platinum cluster modified by nickel is more reactive than the pure platinum cluster and that the local Fukui function provides information about the most susceptible site to electrophilic attack in platinum cluster.
publishDate 2009
dc.date.none.fl_str_mv 2009
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/10915/82753
url http://sedici.unlp.edu.ar/handle/10915/82753
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/1742-6588
info:eu-repo/semantics/altIdentifier/doi/10.1088/1742-6596/167/1/012021
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
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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