Ethylene glycol oxidation over Ag-containing catalysts: A theoretical study

• Partial and deep oxidation of ethylene glycol is considered.
• Small cluster model provides adequate results at relatively low time costs.
• Atomic oxygen in bridge and hollow sites is active in partial and deep oxidation, respectively.
• Geometry and vibrational frequencies of key reaction intermediates were determined.
• Energy profiles for partial and deep oxidation reactions were generated.

A theoretical interpretation of the mechanism of ethylene glycol oxidation to glyoxal over Ag-containing catalysts is considered. A model system, reflecting the interaction of Ag cluster with process adsorbates and/or intermediates, is proposed. Both partial oxidation of ethylene glycol to glyoxal and CO2 formation routes are reconstructed, and the corresponding reaction profiles are represented. The roles played by the most important reaction intermediates participating in the process under consideration are discussed.

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