Study of the Glycerol Hydrogenolysis Reaction on Cu, Cu-Zn, and Cu-ZnO Clusters

Quantum chemistry calculations have been performed to access the efficacy of Cu-based catalysts in various mechanistic steps of the glycerol hydrogenolysis reaction. Calculations are first performed for reactants in the gas phase (noncatalyzed system) and reactants in the gas phase with a 3-atom Cu duster (catalyzed system). We demonstrate that the glycerol to ethylene glycol conversion is preferred in the noncatalyzed system but glycerol conversion to 1,2-propanediol via the 2-acetol intermediate is preferred in the catalyzed system. We next analyze the adsorption energies of the reactant and product species involved in the glycerol to 1,2-PDO reaction on an 8-atom Cu duster and Cu duster doped with a Zn atom or a ZnO molecule. Finally, we study the effects of Zn or ZnO doping on the activation barriers of the two steps of the glycerol to 1,2-PDO reaction.

Automated summary

Quantum chemistry calculations were used to evaluate the efficacy of Cu-based catalysts in the glycerol hydrogenolysis reaction. The results showed that the conversion of glycerol to 1,2-propanediol was favored in the catalyzed system. Additionally, the doping of Zn or ZnO had an influence on the activation barriers of the reaction.