Molecular adsorption and methanol synthesis on the oxidized Cu/ZnO(0001) surface

Cu/ZnO is an important catalyst used in the industrial synthesis of methanol from syngas. Many aspects of the functional synergy between the Cu and ZnO components in this system require further understanding. This work uses density functional theory calculations to examine the adsorption of various reactants of methanol synthesis to a recently proposed copper-oxide overlayer reconstruction on the ZnO(0001) surface. We identify the preferred binding configurations as a function of adsorbate coverage and compare the energetics of adsorption to that on the clean ZnO(0001) surface. The relevance of our results to methanol synthesis is discussed. (C) 2015 Elsevier B.V. All rights reserved.