English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/48823
COMPARTIR / IMPACTO:
Estadísticas
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Título

Molecular Dynamics Simulations of Metal Clusters Supported on Fishbone Carbon Nanofibers

AutorSanz-Navarro, Carlos F.
Fecha de publicación2010
EditorAmerican Chemical Society
CitaciónJournal of Physical Chemistry C 114(8): 3522-3530 (2010)
ResumenThe effect of the curvature of the carbon support material has been investigated by molecular dynamics simulations of a Pt100 and a Ni100 cluster adsorbed on fishbone-like carbon nanofibers using the ReaxFF reactive force field. Carbon nanocones both with and without hydrogen termination have been considered. Without hydrogen termination, significant differences are found between adsorbed Pt and Ni clusters for the dependence of the bond strain on the curvature. For instance, the support curvature does not seem to have an appreciable effect on the interatomic distances in adsorbed Pt clusters, while increased bond strain is observed for Ni clusters with increasing curvature. Since the bond length is related to a d-band shift as well as to a change in the bond order, it is concluded that the catalytic performance of Ni clusters can be enhanced by optimizing the curvature of the support material. In general, hydrogen termination attenuates the degree of metal−metal bond strain.
Descripción9 páginas, 18 figuras, 1 tabla.-- et al.
Versión del editorhttp://dx.doi.org/10.1021/jp907308f
URIhttp://hdl.handle.net/10261/48823
DOI10.1021/jp907308f
ISSN1932-7447
E-ISSN1932-7455
Aparece en las colecciones: (CIN2) Artículos
Ficheros en este ítem:
No hay ficheros asociados a este ítem.
Mostrar el registro completo
 

Artículos relacionados:


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.