A digital twin, implemented via COMSOL Multiphysics simulations, was used to evaluate the Bayesian optimization algorithm. Simulated CVs incorporated realistic noise, nonfaradaic background, and solvent breakdown to mimic experimental artifacts, ensuring robust validation of the optimization framework. Possible scan rates ranged from 1 mV/s to 5 V/s. Both catalyst and substrate concentrations for both catalyst and substrate had a lower bound of 1 mM and had upper bounds of 6 mM and 300 mM, respectively. They were additionally constrained by equation 8: where Ccat and Csub are the desired concentrations of the catalyst and substrate, Ccat,stock and Csub,stock are the stock concentrations of 6 mM and 300 mM respectively.