| Summary: | Interaction study of metal clusters with N2 and H2 molecules using Density
Functional Theory (DFT) method has been carried out to elucidate the
pentanuclear metal cluster models, structure stability, dissosiation mechanism of
N2 and H2, and interaction position of N and H atoms on metal clusters. This
research is able to be used as catalyst model in synthesis of ammonia.
The metal cluster studied were pentanuclear square pyramidal and trigonal
bipyramidal. To obtain a good cluster model, the metal clusters (Rh, Pd, Pt, Ir, Ag
and Au) were optimized using DFT based on B3LYP function. The method was
carried out to obtain its lattice energies and bond lengths. Structure which has
parameters in accordance with experimental data was used for the interaction
model study.
Lattice energy of Ag pentanuclear metal clusters showed a good agreement
with experimental data. Bond length of 2.89 � which was observed for Ag
pentanuclear metal clusters trigonal bipyramidal was higher than the square
pyramidal (2.85 �). Structure of Ag pentanuclear metal clusters adsorbed N and
H atoms were more stable than N2 and H2 molecules adsorbed on Ag pentanuclear
metal clusters. Interaction of N atom with the pentanuclear of Ag cluster was in
hollow position. But, on top and hollow position were for square pyramidal and
bridge position for trigonal bipyramidal were observed for H atom interaction
with metal cluster.
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