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

preprint
submitted on 11.02.2021, 14:46 and posted on 12.02.2021, 13:07 by Anand Mohan Verma, Marko Melander, Karoliina Honkala
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.

Funding

Catalytic and electrocatalytic oxidation of biomass-derived polyols at the liquid-solid interfaces

Academy of Finland

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Koctails - Kinetics of charge-transfer at liquid-solid interfaces: Basic mechanisms in electrochemical energy production and storage

Academy of Finland

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History

Email Address of Submitting Author

marko.m.melander@jyu.fi

Institution

Department of Chemistry, Nanoscience Center, University of Jyväskylä

Country

Finland

ORCID For Submitting Author

0000-0001-7111-1603

Declaration of Conflict of Interest

None

Version Notes

First and submitted version

Exports

ChemRxiv

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