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Updated: Oct 19, 2025

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Use of Artificial Intelligence in Electrode Reaction Mechanism Studies: Predicting Voltammograms and Analyzing the
Haotian Chen1, Enno Kätelhön2, Haonan Le1
1Department of Chemistry, Physical and Theoretical Chemistry Laboratory, Oxford University, South Parks Road, Oxford OX1 3QZ, Great Britain.
Abstract:
Artificial intelligence (AI) is used to learn the key voltammetric characteristics of the dissociative CE mechanism via training from multiple simulations using bespoke code. This allows first for the prediction of voltammograms without the need for further simulations, given knowledge of the relevant experimental parameters (rate and equilibrium constants, electrode geometry, and diffusion coefficients). Second, it is applied to analyze noisy experimental voltammetry to characterize the mechanistic type and to successfully extract the key kinetic and thermodynamic parameters.
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