Home – Home – Jornals – Journal of Structural Chemistry 2015 number 4

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_nPt 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.