Machine Learning: A New Paradigm in Computational Electrocatalysis.

Abstract

Designing and screening novel electrocatalysts, understanding electrocatalytic mechanisms at an atomic level, and uncovering scientific insights lie at the center of the development of electrocatalysis. Despite certain success in experiments and computations, it is still difficult to achieve the above objectives due to the complexity of electrocatalytic systems and the vastness of the chemical space for candidate electrocatalysts. With the advantage of machine learning (ML) and increasing interest in electrocatalysis for energy conversion and storage, data-driven scientific research motivated by artificial intelligence (AI) has provided new opportunities to discover promising electrocatalysts, investigate dynamic reaction processes, and extract knowledge from huge data. In this Perspective, we summarize the recent applications of ML in electrocatalysis, including the screening of electrocatalysts and simulation of electrocatalytic processes. Furthermore, interpretable machine learning methods for electrocatalysis are discussed to accelerate knowledge generation. Finally, the blueprint of machine learning is envisaged for future development of electrocatalysis.