Designing AI‐Aided Analysis and Prediction Models for Nonprecious Metal Electrocatalyst‐Based Proton‐Exchange Membrane Fuel Cells

Abstract Traditionally, a larger number of experiments are needed to optimize the performance of the membrane electrode assembly (MEA) in proton‐exchange membrane fuel cells (PEMFCs) since it involves complex electrochemical, thermodynamic, and hydrodynamic processes. Herein, we introduce artificial intelligence (AI)‐aided models for the first time to determine key parameters for nonprecious metal electrocatalyst‐based PEMFCs, thus avoiding unnecessary experiments during MEA development. Among 16 competing algorithms widely applied in the AI field, decision tree and XGBoost showed good accuracy (86.7 % and 91.4 %) in determining key factors for high‐performance MEA. Artificial neural network (ANN) shows the best accuracy (R2=0.9621) in terms of predictions of the maximum power density and a decent reproducibility (R2>0.99) on uncharted I – V polarization curves with 26 input features. Hence, machine learning is shown to be an excellent method for improving the efficiency of MEA design and experiments.