CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
A density functional study of the interaction of dihydrogen with MoN clusters (N = 2-8). Adsorption and dissociation of H2 and cluster reconstruction after desorption
Autor/es:
F. AGUILERA GRANJA; R. PIS DIEZ
Revista:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Editorial:
JOHN WILEY & SONS INC
Referencias:
Año: 2011 vol. 111 p. 3201 - 3201
ISSN:
0020-7608
Resumen:
The interaction of small MoN clusters (N = 2-8) with H2 is investigated using a GGA version ofthe density functional theory as implemeted in the SIESTA code. Both the dissociation of H2 andthe charge transfer to the metallic clusters are studied in detail to gain insight into the reactiveproperties of the aggregates in the gas phase. The reconstruction of the clusters after H eliminationis also investigated to learn about the possibility of reutilization of the aggregates in future process.Present results indicate that Mo7 is particularly effective in dissociating H2.