Use of Artificial Intelligence in Electrode Reaction Mechanism Studies: Predicting Voltammograms and Analyzing the Dissociative CE Reaction at a Hemispherical Electrode.

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.