A DENSITY FUNCTIONAL THEORY ANALYSIS OF THE MOLECULAR HYDROGEN DISSOCIATION ON AlnPt (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 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.
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Том 56, 4
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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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