Abstract
Side reactions of the ethanol-to-butadiene conversion catalyzed by MgO or ZnO were analyzed by density functional theory. We examined acetaldehyde disproportion to generate ethyl acetate, the hydrolysis of ethyl acetate to acetic acid, and the ketonization of acetic acid to generate acetone and CO2. The reactivities of these reactions on MgO and ZnO were compared. Our results revealed that among the three reactions, the difference in reactivity between the two oxides was greatest for the ketonization reaction—there was a higher activation barrier on MgO than on ZnO. This would cause the higher ratio of by-products on ZnO than on MgO.
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