Science-Towards-Technology Breakthrough in CO2 Electroreduction: Multiphysics, Multiscale, and Artificial Intelligence Insights

Abstract

Electrochemical carbon dioxide reduction reactions (eCO2RR) are a key technology for converting greenhouse gas CO2 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 eCO2RR, 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 eCO2RR. This work not only provides a comprehensive research blueprint for the eCO2RR 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.