A density functional study of the interaction of dihydrogen with Mo _N clusters (N = 2-8). Adsorption and dissociation of H_2 and cluster reconstruction after desorption

摘要

The interaction of small Mo_N clusters (N = 2-8) with H _2 is investigated using a GGA version of the density functional theory as implemeted in the SIESTA code. Both the dissociation of H_2 and the charge transfer to the metallic clusters are studied in detail to gain insight into the reactive properties of the aggregates in the gas phase. The reconstruction of the clusters after H elimination is also investigated to learn about the possibility of reutilization of the aggregates in future process. Present results indicate that Mo_7 is particularly effective in dissociating H_2.