Identification of PdPt alloys for preferential C6 olefin hydrogenation over aromatic hydrocarbons through density functional theory and microkinetic modeling.

The composition effect of PdPt alloys on preferential hydrogenation of C6 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. Pd3Pt1 is identified with high selectivity (low aromatic depletion), while Pd1Pt1 and Pd1Pt3 are more active for olefin hydrogenation. The PdPt alloys present superior sulfur tolerance compared to Pd.