from first principles PP-I-1

PP-I-10Ethylene to Benzene Catalytic Transformation Mechanism Performed atNanocluster of Platinum Pt 4 Based on the Results of Quantum-ChemicalComputationsShamov A.G., Khrapkovskii G.M., Isakov D.R., Shamov G.A.Kazan National Research Technological University, Kazan, Russiashamov@kstu.ruResearches performed by our group [1-2] let us to explore the most energy-efficient directionsof conversion reactions of hydrocarbons on the clusters of platinum. The figure 1 presentsresults of study of PES for the mechanism of transformation for three ethylene molecules tobenzene performed on the tetrahedral cluster 1 Pt 4 . This process is integrally energy-efficient.Desorption of benzene’s molecule is the limiting stage (enthalpy of activation is equal to59 kcal/mole). The alternative mechanisms studied have the higher enthalpies of activation, sothey don’t have the competitive advantages.Figure 1. The chart of enthalpy for formation of С 6 H 6 from C 2 H 4 performed at the cluster 1 Pt 4 .The sum of enthalpies for isolated reactants of ethylene and neutral cluster 1 Pt 4 is accepted aszero value. Computations were performed using GGA DFT PBE method in the Gaussianfunctions basis L11 (“Priroda” program[3]).References:[1] D.R. Isakov, G.M. Khrapkovskii, A.G. Shamov, Russ. Chem. Bull. 59 (2010) 2161.[2] D.R. Isakov, G.M. Khrapkovskii, A.G.Shamov, Russ. J. Gen. Chem. 81 (2011) 781.[3] D.N. Laikov, Chem. Phys. Lett. 281 (1997) 151.126