Development of a Voltammetry Modelling Tools for Simulation-Experiment Comparisons

Abstract

Electrochemical reduction of carbon dioxide presents an effective way to recycle the greenhouse gas into useful organic fuels. Mechanistic studies could help increase selectivity and yield, but these processes are often complex and multistep. A common approach is to simulate reactions in software toolkits and compare the results to experimental data, which can quantify important reaction parameters and help in deduction of mechanism. This work set out to develop a computationally efficient voltammetry simulation toolkit that can simulate both electron transfer kinetics and 1st/2nd order chemical kinetics, using both stationary and rotating disk electrodes. Most importantly, the toolkit is meant to be open-source and easily understandable at both the user and source code level. Finally, the correctness and capabilities of this toolkit are demonstrated by comparing simulated results to several sets of experimental data from the Bocarsly lab.