A DENSITY FUNCTIONAL THEORY ANALYSIS OF THE MOLECULAR HYDROGEN DISSOCIATION ON AlnPt (n = 1—12) CLUSTERS

AlnPt bimetallic cluster hydrogen adsorption DFT calculations dissociation mechanism.

A NEW 2D COBALT(II) COORDINATION POLYMER CONSTRUCTED FROM 1,2,4,5-BENZENETETRACARBOXYLATE AND FLEXIBLE BIS(BENZIMIDAZOLE) LIGANDS, ВАРИАЦИОННОЕ РЕШЕНИЕ ЗАДАЧИ ОБ АНГАРМОНИЧЕСКИХ КОЛЕБАНИЯХ МОЛЕКУЛ В ЦЕНТРАЛЬНО-СИЛОВОМ ПОЛЕ, ...

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. <...> In this study, they found that the doping of Si@Al12 clusters with Y atoms reveals a remarkable increase in hydrogen adsorption rates as compared to pure Si@Al12 clusters. <...> In our recent work, we presented the extensive calculations of the physical and chemical adsorption of hydrogen loading on the energetically stable AlnPt clusters and provide a detailed picture on the AlnPt alloy cluster via examining the reaction energy, activation barrier, and reaction mechanisms for the H2 physisorption and dissociative chemisorption. <...> H2 is easily absorbed physically on the top Pt atom of AlnPt clusters with an end-on orientation rather than with a side-on orientation because of the more effective orbital overlap in the end-on orientation. <...> The reaction of AlnPt with H2 would produce AlnPtH2 because of large exothermic energy changes and relatively small activation energies, which could serve as highly efficient and low-cost catalysts for the hydrogen dissociation. <...> Second, we substituted one Al atom by the Pt atom from the Aln+1 cluster. <...> Multiplicity(M), symmetries (Sym), HOMO—LUMO gap (Gap), atomic averaged binding energy (Eb), the second-order energy differences (2E), vertical 658 <...>

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