The related energy and multi-channel oxidation of methane to methanol reaction potential energy surface under the ds zone of transition metal catalysts and its dynamic characterization have been investigated with density functional calculations. The geometries were fully optimized with the B3PW91 level. The calculated results shown that the main pathway oxidation of methane to methanol reaction under the ds zone of transition metal VIIIB ([email protected], Co, Ni, Ru, Rh, Pd, Os, Ir, Pt) catalysts can give the main product P1 (CH3OH+O). We calculated the rate constant of the main reaction pathway, the calculated dynamic characterization indicating that the rate constants increase significantly as the temperature increase. According to the dynamic results and the energetically intermediates and transition states involved in the dominant paths, the reaction is expected to be occurred the most rapidly under the catalysis of VIIIB transition metal. According to our calculation, the title reaction is exothermic reaction under the catalyst of VIIIB transition metal, and it is a thermodynamically feasible reaction. The theoretical reference data on searching new catalysts to catalytic oxidation of methane will be offered. These theoretical results are of important value in theory and application for find new catalysts. The research is of great theoretical and experimental value.
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