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• W4294869619 startingPage "33629" @default.
• W4294869619 abstract "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 cluster (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 cluster and Cu cluster 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." @default.
• W4294869619 created "2022-09-07" @default.
• W4294869619 creator A5012035006 @default.
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• W4294869619 date "2022-09-07" @default.
• W4294869619 modified "2023-09-28" @default.
• W4294869619 title "Study of the Glycerol Hydrogenolysis Reaction on Cu, Cu–Zn, and Cu–ZnO Clusters" @default.
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• W4294869619 doi "https://doi.org/10.1021/acsomega.2c05342" @default.
• W4294869619 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36157784" @default.
• W4294869619 hasPublicationYear "2022" @default.
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