Predicted Cyclic Voltammetry Simulations on Iridium Oxide Surfaces with Comparisons To Experiment

Cyclic voltammetry (CV) is a fundamental electrochemical technique for studying catalytic surfaces, while IrO₂ serves as the gold standard for the oxygen evolution reaction in green hydrogen production. In this study, we simulated theoretical CV on IrO₂ surfaces with different orientations and compared the results with experimental data. Our findings reveal that in heterogeneous electrocatalysis, a single redox couple can manifest as multiple redox peaks, and conversely, a single redox peak may relate to multiple redox couples. This complexity arises from the interplay between surface structure and adsorbate coverage. We discuss strategies to enhance the accuracy and reliability of theoretical CV simulations, emphasizing the importance of comparing to high-quality experimental data from surfaces with low roughness and minimal pseudocapacitance. This integrated approach bridges theory and experiment, paving the way for improved predictions of catalytic activity and for the rational design of enhanced electrocatalysts for sustainable energy applications.