We have performed a comprehensive computational study to understand and explain the experimentally observed pH- and potential-dependency of alkaline electro-oxidation of glycerol on gold. It is shown that the adsorbed OH groups have a decisive role on the reaction mechanism, thermodynamics, and kinetics. Overall, our findings highlight that computational studies should explicitly account for pH and coverage effects under alkaline conditions for electrocatalytic oxidation reactions to reliably predict electrocatalytic behaviour.
First and submitted version
Glycerol on Au SM