Optimization of electronic structure by defect engineering for electrocatalytic carbon dioxide reduction reaction

Abstract

The electrochemical CO2 reduction reaction (eCO2RR) serves as an effective method to mitigate greenhouse gas emissions and convert them into valuable chemicals. For the practical application of the eCO2RR, it is crucial to utilize an electrocatalyst that exhibits both high activity and stability. Researches have shown that defect engineering can precisely modulate the key intermediates involved in catalysis, thereby influencing the activity, selectivity, and stability of the reaction products. This paper reviews the advancements in copper (Cu)-based materials for eCO2RR, specifically examining the effects of doping, vacancies, surface engineering, twin crystal, and heterojunctions. It describes the specific changes in the resulting defect structures and their impact on the eCO2RR process, with particular emphasis on changes in electron behavior. Finally, the challenges and potential future directions are briefly discussed, such as the operando characterization methodologies, and machine learning (ML) for accelerating materials discovery.