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THE CATALYTIC REDUCTION OF CO2 WITH WATER BY BOC-MP METHOD
Abstract
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 mechanism of methane synthesis on Ni, carbon hydrogenation is rate-determining step. The kinetic of proposed mechanism is investigated.
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References15
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