On the Mechanistic Origins of the pH-Dependency in Au-Catalyzed Glycerol Electro-Oxidation: Insight from First Principles Calculations

12 February 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

density functional theory
alkaline
electrocatalytic oxidation
Reaction mechanism

Supplementary materials

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Glycerol on Au SM
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