Machine learning models for easily obtainable descriptors of the electrocatalytic properties of Ag-Pd-Ir nanoalloys toward the formate oxidation reaction

Direct formate fuel cells (DFFCs) have received increasing attention due to their environmentally benign and highly safe characteristics. However, the absence of highly active electrocatalysts for the formate oxidation reaction (FOR) restricts their widespread application. Currently, the design of FOR catalysts, which relies on experimental trial-and-error and high-throughput DFT calculations, is costly and time-consuming. In this study, based on a DFT dataset of FOR overpotentials for 137 Ag-Pd-Ir nanoalloy catalysts, six machine learning (ML) models were trained, where the K-nearest neighbors (KNN) model demonstrated the best performance, with an value of 0.94, an MAE value of 0.041 V and an RMSE value of 0.050 V. Using the KNN model, six optimal catalysts with an overpotential of 0.48 V were screened from 310 candidate catalysts, with an MAE value as low as 0.004 V compared to the DFT results, proving the accuracy of the ML model. This work provides a novel strategy to accelerate the design of high-performance catalysts.