Том 56, № 4 ЖУРНАЛ СТРУКТУРНОЙ ХИМИИ Июль UDC 541.6:546.21:546.92 A DENSITY FUNCTIONAL THEORY ANALYSIS OF THE MOLECULAR HYDROGEN DISSOCIATION ON AlnPt (n = 1—12) CLUSTERS X. An, L. Guo, N. Ren, C. Wen, X. Dong, S. Niu School of Chemistry and Materials Science, School of Modern Arts and Sciences, Shanxi Normal University, Linfen, P. R. China E-mail: gl-guoling@163.com Статья поступила 12 января 2014 г. <...> Using first principles density functional calculations, we study the structures and energies of AlnPt 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 lowcost 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. <...> Platinum, which is well known for the catalytic properties, is often used as a catalyst in different fuel cells [ 10—12]. <...> Some success has been reported with Pt alloys [ 13—16] which may help to reduce the catalyst cost. <...> By the plasma—gas—condensation (PGC) method, Peng et al. studied the structure and magnetic properties of FePt alloy cluster-assembled films [ 17 ]. <...> Huang et al. studied the local electronic alloy effects of OOH, OH, and O adsorption within the Pt—Pd cluster model [ 20 ]. <...> Т. 56, № 4 657 As compared with the widely studied clusters such as palladium, zirconium, and gold, aluminum is a common and cheap metal with a lighter mass. Especially, aluminum alloy clusters provide a matter of increasing interest in pure and applied materials sciences and the traditional fields of physics and chemistry. <...> However, pure Aln clusters do not adsorb hydrogen similarly to the Al bulk phase behavior. <...> In this study, they found that the doping of Si@Al12 clusters with Y atoms reveals <...>