Dehydrogenation of ethanol on a 2Ru/ZrO₂(111) surface: Density functional computations

We applied periodic density functional theory to investigate the dehydrogenation of ethanol on a 2Ru/ZrO₂ (111) surface, A structure with ethanol adsorbed with its O atom attached to a Ru atom is calculated to exhibit the largest energy of adsorption; it reacts via an O - Ru path: the sequence of bond scission is O - H → ^βC - H →C - O that eventually forms ethene and coke. Another structure adsorbed via the a-C atom onto Ru that exhibits the second largest adsorption energy dissociates via an ^αC - Ru path. The sequence of bond scission is ^αC - H → O - H → ^αC - H → (^βC - H →) C - C, and eventually forms H₂, Possible surfaces of potential energy to form H₂ from a combination of adsorbed H atoms were calculated at the final stage, subject to a barrier about 20 - 30 kcal/mol, were also calculated. These results indicate that a Ru-doped ZrO₂ surface might be a fairly effective catalyst to dehydrogenate ethanol.