Science‐Towards‐Technology Breakthrough in CO ₂ Electroreduction: Multiphysics, Multiscale, and Artificial Intelligence Insights

Abstract

ABSTRACT Electrochemical carbon dioxide reduction reactions (eCO 2 RR) are a key technology for converting greenhouse gas CO 2 into high‐value‐added chemicals. In recent years, significant progress has been made in material design, catalytic mechanism analysis, and electrolyzer optimization. However, there remains a gap between “laboratory science” and “engineering practice” in current research. Most reviews are primarily based on the “material‐structure‐performance” model and have not yet established an integrated technical landscape combining multi‐physics, multi‐scale, and artificial intelligence (AI). This review centers on the industrialization goals of eCO 2 RR, establishing a multi‐scale research framework spanning from fundamental mechanisms to systems engineering. It covers four core areas: atomic‐level mechanism interpretation and characterization, interface microenvironment regulation, external field‐assisted optimization, and AI‐driven material design and reaction prediction. Through the closed‐loop integration of mechanism‐characterization‐optimization, this review emphasizes an overall synergistic strategy from materials to devices and from experiments to systems, aiming to establish a systematic research pathway for eCO 2 RR. This work not only provides a comprehensive research blueprint for the eCO 2 RR field but also offers methodological and strategic references for AI‐enabled catalytic material development, external field‐coupled performance enhancement, and the engineering of electrochemical carbon resource conversion.