The aldol condensation of ketones is an important reaction in biomass conversion, which forms C-C bond and improves the carbon efficiency. The magnesium oxide (MgO) is an economically viable candidate that catalyzes the aldol condensation reactions. Atomistic simulations have been performed to evaluate the reaction mechanism of aldol condensation reaction on MgO(111) surface and role of water in MgO catalytic activity. The hydroxyl (OH)-terminated MgO(111) surface is preferred over ketone-water system. Therefore, this talk will focus on the 2-pentanone and 3-pentanone aldol condensation on pristine MgO(111) surface and OH-terminated MgO(111) surface. The full mechanistic picture will be provided to discuss the impact of surface OH to the condensation reaction pathway. The calculated mechanism describing the condensation reaction is constructed for microkinetic modeling. The turnover frequency of aldol condensation product are compared between pristine surface and OH-terminated surface to describe the catalytic activity of MgO(111) under water effect. The possible rate-limiting step and the most abundant reaction intermediates are determined as well. Overall, this work provides fundamental insight into the role of water to tailored metal oxides activity for ketone condensation, which can be useful to guide experiment study.<br/>

First-principle based microkinetic study of water effect in aldol condensation reaction on MgO(111) surface

2019 Fall National Meeting

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