Adsorption and Dissociation of Nitrogen and Hydrogen Molecules on Platinum (Pt) Clusters

摘要

Nitrogen and hydrogen molecules have strong bond energies; the catalytic dissociation of these bonds by some transition metal clusters will be remarkable reactions and may develop effective new catalyst. We use first-principles projector augmented wave (PAW) based density functional theory for the study of adsorption and dissociation of N_2 and H_2 on small Pt_n for (n = 1-7) clusters. Our findings show that platinum (Pt) clusters can be used as a catalyst for the dissociation of hydrogen molecules and adsorption of nitrogen molecules, applicable for synthesis of ammonia. The hydrogen favours the dissociative adsorption whereas nitrogen molecule didn't dissociate for all sizes of platinum clusters. The effect of charge transformation and chemisorptions properties of the clusters after doping H_2 indicates the possible use of platinum (Pt) nanostructures for the hydrogen storage applications.