A DFT study on the Cu (111) surface for ethyl acetate synthesis from ethanol dehydrogenation

[Display omitted] ► Adsorption of ethanol and some other species on Cu (111) surface were presented. ► Most stable configurations of all species and surface properties were presented. ► We find the transitional states for each step. ► Two mechanisms were validated and the route proposed by Colley is favorable. ► The barrier of ethanol dehydrogenation should be the rate-determining step. Copper-based catalysts have shown excellent catalytic performances. Despite extensive studies in the field, the microscopic mechanism of ethanol dehydrogenation to ethyl acetate (EA) on Cu-based catalysts remains controversial. Aiming to provide insight into the catalytic roles of Cu, density functional theory (DFT) calculations have been performed to study the elementary reactions involved in ethanol dehydrogenation to EA on Cu surfaces. In this work, the adsorption properties of ethanol, ethoxy, acetaldehyde, acetyl and EA on the Cu (111) catalyst surface were investigated. Based on two pathways, many transition states involved are located. The results show that the route proposed by Colley is more likely to happen.