Machine Learning Design of Perovskite Catalytic Properties

Abstract: Discovering new materials that efficiently catalyze the oxygen reduction and evolution reactions is critical for facilitating the widespread adoption of solid oxide fuel cell and electrolyzer (SOFC/SOEC) technologies. Here, we develop ML models to predict perovskite catalytic properties critical for SOFC/SOEC applications, including oxygen surface exchange, oxygen diffusivity, and area specific resistance (ASR). The models are based on trivial-to-calculate elemental features and are more accurate and dramatically faster than the best models based on ab initio-derived features, potentially eliminating the need for ab initio calculations in descriptor-based screening. Our model of ASR enables temperature-dependent predictions, has well calibrated uncertainty estimates and online accessibility. Use of temporal cross-validation reveals our model to be effective at discovering new promising materials prior to their initial discovery, demonstrating our model can make meaningful predictions. Using the SHapley Additive ExPlanations (SHAP) approach, we provide detailed discussion of different approaches of model featurization for ML property prediction. Finally, we use our model to screen more than 19 million perovskites to develop a list of promising cheap, earth-abundant, stable, and high performing materials, and find some top materials contain mixtures of less-explored elements (e.g., K, Bi, Y, Ni, Cu) worth exploring in more detail.