Mechanism of methanol conversion on ZrO2 and 5% Cu/ZrO2 according to in situ IR spectroscopic data

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Abstract
It is demonstrated by in situ IR spectroscopy that, in methanol conversion on ZrO2 and 5% Cu/ZrO2 catalysts, methoxy groups are present on the catalyst surface, which result from O-H or C-O bond breaking in the methanol molecule. Two types of formate complexes, localized on ZrO2 and CuO, are also observed. The formate complexes form via the oxidative conversion of the methoxy groups. There are two types of linear methoxy groups. First-type linear methoxy groups condense with the formate complex located on CuO to yield methyl formate and then CO and H2. Second-type methoxy groups appear as intermediate products in the formation of dimethyl ether. The main hydrogen formation reactions are the recombination of hydrogen atoms (which result from the interconversion of surface complexes) on copper clusters and the decomposition of methyl formate. The source of CO2 in the gas phase is the formate complex, and the source of CO is methyl formate. The effect of water vapor and oxygen the surface reactions and product formation is discussed.

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