Theoretical study of catalytic reduction of CO2 with H20 by BOC-MP method

Abstract

Bond-Order Conservation-Morse Potential (BOC-MP) method is used to carry out the calculation<br />on the CO2+ H20 system. One of the best catalysts for methanol synthesis in catalytic reduction<br />of CO2 with H2O is Cu/ZnO/A1203 whose surface is supported by with some amount of Pd or<br />Ga. Reduction of CO2 with H20 on Cu will result in methanol formation; while on Ni will lead to<br />methane formation. In the mechanism of methanol synthesis from CO2+ H20 on Cu, the formate<br />(HCOO) hydrogenation step is rate-determining step and in the mechanism of methane synthesis<br />on Ni, carbon hydrogenation is rate-determining step. The kinetic of each proposed mechanism is<br />investigated.