Machine Learning Assisted Understanding and Discovery of CO₂ Reduction Reaction Electrocatalyst

Electrochemical CO₂ reduction reaction (CO₂RR) is an important process which is a potential way to recycle excessive CO₂ in the atmosphere. Although the electrocatalyst is the key toward efficient CO₂RR, the progress of discovering effective catalysts is lagging with current methods. Because of the cost and time efficiency of the modern machine learning (ML) algorithm, an increasing number of researchers have applied ML to accelerate the screening of suitable catalysts and to deepen our understanding in the mechanism. Hence, we reviewed recent applications of ML in the research of CO₂RR by the types of electrocatalyst. An introduction on the general methodology and a discussion on the pros and cons for such applications are included.