Propylene glycol oxidation over silver catalysts: A theoretical study

• Partial and deep oxidation of propylene glycol is considered.
• Geometry and vibrational frequencies of key reaction intermediates were determined.
• Energy profiles for partial and deep oxidation reactions were generated.
• Thermochemical data for surface reactions is presented.
• Intermediates of gas/liquid-phase propylene glycol oxidation over silver considered.

A theoretical interpretation of the mechanism of gas phase propylene glycol oxidation to methylglyoxal over silver catalysts is considered. A model system represented four-atom silver cluster interacting with process adsorbates and/or intermediates has been proposed. Main process routes comprising partial oxidation of the said diol to aldehydes (methylglyoxal, lactaldehyde, acetaldehyde, etc.) as well as diol total oxidation are considered, and the corresponding reaction profiles are represented. The main structural and energetic parameters for the key reaction adsorbates and intermediates and thermochemical data for their main transformations are predicted. The results obtained can be used in further modeling of both vapor- and liquid phase oxidation of propylene glycol over silver catalysts.

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