期刊
ACS OMEGA
卷 -, 期 -, 页码 -出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsomega.2c05342
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-
资金
- Department of Science and Technology (DST) , India [IFA14/ENG-72]
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.
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.
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