A density functional theory analysis of the molecular hydrogen dissociation on Al n Pt ( n = 1-12) clusters

Bimetallic alloys are considered to be a promising type of catalysts with improved activity and selectivity that are distinct from those of the corresponding pure nanoclusters [1-4]. Using first principles density functional calculations, we study the structures and energies of Al n Pt bimetallic clusters up to 13 atoms. If platinum, nickel, and other transition metal catalysts are particularly important in the catalysis of hydrogen, hydrogen adsorption on a metal surface is an important step in the catalytic reaction. Because of large exothermic energy changes and relatively small activation energies, Al7Pt and Al12Pt could serve as highly efficient and low-cost catalysts for the hydrogen dissociation. To clarify this assumption and achieve a good understanding, the H2 adsorption and dissociation over bimetallic AlPt clusters are systematically investigated in our work.