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

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

JOHN WILEY & SONS INC

Año: 2010

0020-7608

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.