Prediction of Oxygen Evolution Activity for FeCoMn Oxide Catalysts via Machine Learning

Electrolytic hydrogen production from water is a promising approach for obtaining clean energy. The development of efficient oxygen evolution reaction (OER) electrocatalysts is crucial for the generation of hydrogen through water electrolysis. Transition metal oxides, such as Fe, Co, and Mn, have shown potential as efficient OER electrocatalysts for water splitting. However, accurately predicting their electrocatalytic performance in complex compositional spaces remains a challenge, impeding the precise design of compositions and processes for optimal performance. Herein, a machine learning-based method is proposed for predicting the OER activity of (FeCoMn)Ox catalysts across a wide range of compositions. Physical features that are highly relevant to the OER overpotential (OP) are identified and analyzed. The random forest algorithm is successfully used to establish the relationship between composition and overpotential. The model demonstrates good accuracy in predicting the outcomes of new experiments, with a mean relative error (MRE) of 9.3%. The features based on covalent radius (RC) and the number of electrons in the outermost d orbitals (DEs) are the primary factors. Their variances (δRC and δDE) exhibit a linearly decreasing relationship with the overpotential (OP), providing direct guidance for designing OP-oriented components. This work presents an effective and innovative approach for predicting and analyzing the physical factors of transition metal oxide electrocatalysts, which can enhance the design of highly catalytic materials for electrocatalysis.