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Reaction pathways have been explored with periodic DFT calculations in order to understand the origin of the high selectivity for the hydrogenation of 1,3-butadiene on the Pt 2 Sn/Pt(111)-(√3×√3)R30° surface alloy. The adsorption structures of butadiene, 1- and 2-butenes and all the intermediate species have been studied. Compared to the reference catalyst Pt(111), there is a change both in...
In this study, the adsorption and the reactive properties of α-β-unsaturated aldehydes are studied by means of density functional calculations (DFT) on two well-defined Pt Sn alloy surfaces, p(2x2) Pt 3 Sn(111) and (3x3)R30 o Pt 2 Sn(111). First the electronic structure of the bulk alloys is determined: a charge transfer occurs from Sn to Pt, the work function decreases, and...
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