A DFT study on the Cu (1Â 1Â 1) surface for ethyl acetate synthesis from ethanol dehydrogenation

► Adsorption of ethanol and some other species on Cu (1 1 1) 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.