Theoretical Calculations on the Mechanism of Hydrogenation of Diphenylacetylene over Pdn (n = 1-4) Clusters

Diphenylacetylene (DPA) is a precursor of stilbene and benzil, and reduction of DPA or its derivatives with metallic reagents is both an old and contemporary topic of research. By means of density function theory (DFT) calculations, a detailed investigation of the mechanism of the hydrogenation of DPA over Pd clusters was carried out at the molecular level. The various species structures in the hydrogenation of DPA over Pd clusters were optimized and analyzed. The calculations indicate that the reactions over different Pd clusters share similar reaction mechanisms, and the entire reaction path...