Hydro-dimerization of Pt2Cl2(C2H4)2: model reaction to capture details on catalytic mechanisms

The hydro-dimerization of PtCl2(C2H4)2 has been studied at DFT level. The scheme shows the steps involved in the dimerization (d) and hydrogenation (h) cycles along with some information on the corresponding energetics. In the figure, the solid and dotted lines match the catalyzed (cycle h in the scheme) and uncatalyzed C2H4 + H2→ C2H6 reaction. The dramatic catalytic effect of the {PtCl(C2H4)}2(μ-Cl)2 (1), species on the ethene hydrogenation is straightforward. The structural and kinetic findings, concerning the hydro-dimerization species, clarify the reaction mechanism and, together with the analysis of C2H4/Ptn models, support the final inference, suggesting an elementary link between homogeneous and heterogeneous catalysis.