MECHANISTIC STUDY OF ETHANOL DEHYDROGENATION TO ETHOXY ON CU-BASED CATALYSTS: A KEY STEP IN ETHYL ACETATE SYNTHESIS FROM BIO-ETHANOL

摘要

Ethyl acetate (EA) has been widely used as a solvent, intermediate, and diluent in various industries. In contrast to the three traditional processes of EA synthesis, the novel process of using renewable bio-ethanol as feedstock is more attractive. The ethanol dehydrogenation to ethoxy, which is a key step in EA synthesis on Cu catalysts, was investigated using density functional theory (DFT) method. In this presentation, we will report the optimal adsorption configurations and the adsorption energy for each adsorbate species. The effects of catalyst surface, hydrogen bond, and metal cluster size on the reaction will also be discussed. The dehydrogenation barrier on three different surfaces, Cu(111), Cu(110), Cu(100), and different sizes of Cu clusters, will also be compared together with the effect of hydrogen bond. We will then draw the conclusions on the optimal choice of Cu catalysts for the dehydrogenation of ethanol to ethoxy.