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

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