The thesis is presented in two experimental and computational parts. the experimental part, includes the synthesis of functionalized graphene and the eva‎luation of the efficiency of the synthesized catalyst in the conversion of β-nitrostyrenes and β-methyl-β-nitrostyrenes. Nowadays, carbon catalysts play a special role in chemical processes due to their cheapness and availability, as well as their unique properties, such as high cross-sectional area, low density, and appropriate mechanical and thermal resistance. In this research, first, graphene oxide was prepared from the oxidation of graphite by Hamers modified method. The prepared graphene oxide was functionalized in the presence of ascorbic acid. Functionalized graphene was characterized by FT-IR, Raman, XRD, TEM, FE-SEM, EDS and TGA analyses. Functionalized graphene was placed as a suitable substrate in the reaction between hydrazine and beta-nitrostyrene derivatives due to its favorable surface properties, and hydrazone compounds were detected with a high yield of 95%, and the synthesized products were analyzed by m.p., FT-IR , GC-MS, 1HNMR and 13CNMR were identified and confirmed. The computational part includes the theoretical investigation of the conversion of CO2 to CO in the presence of monoatomic copper, cobalt, and nickel catalysts placed on the graphene substrate. In this research, first, the graphene substrate was optimized using the m062x/svp method and the Gaussian package (version 09). Then, on the optimized graphene substrate, monoatomic metals copper, cobalt and nickel with different multiplicity were placed and this time graphene was optimized with metal by m062x/svp method. Optimized catalysts with more stable spin multiplicity were used for theoretical investigation of CO2 reduction to CO. Although different spins are possible for cobalt and nickel catalysts, but based on the relative energy and properties of frontier orbitals, it was determined that the catalyst with higher spin number is more suitable. Also, two possible mechanisms for converting CO2 to CO were designed and the structure of all reactants, products, intermediates and transition states of these paths were optimized and enthalpies and Gibbs free energies were extracted. computational data in gas phase showed that copper and cobalt catalysts are more favorable than nickel catalyst. In fact, copper is thermodynamically favorable and cobalt kinetically favorable. Next, the effects of the solvent on the reaction mechanism and the reduction of the reaction energy barrier were investigated using the PCM model in the presence of water. Calculations showed that the presence of water facilitates the reaction for cobalt catalyst more than other catalysts. Therefore, in the presence of water, cobalt catalyst and then copper are the most suitable catalysts in terms of thermodynamic and kinetic data

حسين توكل

عليرضا نجفي چرمهيني

حسين فرخ پور , محمد ديناري , حميدرضا معماريان