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

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...

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Detalles Bibliográficos
Autores principales: Ortiz, E. V., Lopez, M. B., Castro, Eduardo Alberto
Formato: Articulo
Lenguaje:Inglés
Publicado: 2009
Materias:
Ciencias Exactas
Pt(100) cluster
reactivity
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/82753
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-82753
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
Pt(100) cluster
reactivity
spellingShingle Ciencias Exactas
Pt(100) cluster
reactivity
Ortiz, E. V.
Lopez, M. B.
Castro, Eduardo Alberto
Reactivity of a Pt(100) cluster modified by adsorption of a nickel tetramer
topic_facet Ciencias Exactas
Pt(100) cluster
reactivity
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.
format Articulo
Articulo
author Ortiz, E. V.
Lopez, M. B.
Castro, Eduardo Alberto
author_facet Ortiz, E. V.
Lopez, M. B.
Castro, Eduardo Alberto
author_sort Ortiz, E. V.
title Reactivity of a Pt(100) cluster modified by adsorption of a nickel tetramer
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
publishDate 2009
url http://sedici.unlp.edu.ar/handle/10915/82753
work_keys_str_mv AT ortizev reactivityofapt100clustermodifiedbyadsorptionofanickeltetramer
AT lopezmb reactivityofapt100clustermodifiedbyadsorptionofanickeltetramer
AT castroeduardoalberto reactivityofapt100clustermodifiedbyadsorptionofanickeltetramer
bdutipo_str Repositorios
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