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

Abstract

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.