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Bond-Order Conservation-Morse Potential (BOC-MP) method is used in order to carry out the calculation. One of the best catalysts for methanol synthesis in catalytic reduction of CO2 with H2O is Cu/ZnO/Al2O3 whose surface is supported by with some amount of Pd or Ga. Reduction of CO2 with H2O on Cu will result in methanol formation; while on Ni will lead to methane formation. In the mechanism of methanol synthesis from CO2+ H2O on Cu, the formate (HCOO) hydrogenation step is ratedetermining step and in the mechanis...

The goals of the present work are: (1) A theoretical analysis of possible reaction pathways to the synthesis of methanol and methane from CO2 and H2O and the selection of the best path from the view point of energy. (2) Investigation of the kinetic of assumed reactions. For determination of mechanism, BOC-MP method is used. By using of this theory, it is possible to calculate the thermodynamic and kinetic parameters and therefore predict the intermediates and the mechanism of heterogeneous catalytic reaction. With...