Catalysis

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

Authors

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.

Version notes

First and submitted version

Content

Thumbnail image of Glycerol_on_Au_main.pdf

Supplementary material

Thumbnail image of Glycerol_on_Au_SM.pdf
Glycerol on Au SM