Identification of PdPt alloys for preferential C 6 olefin hydrogenation over aromatic hydrocarbons through density functional theory and microkinetic modeling.

The composition effect of PdPt alloys on preferential hydrogenation of C 6 olefins over benzene is studied by combining density functional theory calculations and microkinetic modeling. A trade-off between activity and selectivity is found with increasing Pt component. Pd 3 Pt 1 is identified with high selectivity (low aromatic depletion), while Pd 1 Pt 1 and Pd 1 Pt 3 are more active for olefin hydrogenation. The PdPt alloys present superior sulfur tolerance compared to Pd.