Theoretical study of catalytic reduction of CO2 with H20 by BOC-MP method
الموضوعات : Journal of Physical & Theoretical ChemistryB. Khezri 1 , K. Zare 2 , H. Aghaie 3
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الکلمات المفتاحية: Reduction of CO2, BOC-MP, Catalyst, Methanol,
ملخص المقالة :
Bond-Order Conservation-Morse Potential (BOC-MP) method is used to carry out the calculationon the CO2+ H20 system. One of the best catalysts for methanol synthesis in catalytic reductionof CO2 with H2O is Cu/ZnO/A1203 whose surface is supported by with some amount of Pd orGa. Reduction of CO2 with H20 on Cu will result in methanol formation; while on Ni will lead tomethane formation. In the mechanism of methanol synthesis from CO2+ H20 on Cu, the formate(HCOO) hydrogenation step is rate-determining step and in the mechanism of methane synthesison Ni, carbon hydrogenation is rate-determining step. The kinetic of each proposed mechanism isinvestigated.
