Recent advances in electrochemical CO2 reduction catalyzed by single‐atom alloys

With the extensive use of fossil fuels and CO2 emission, the development of effective electrocatalysts to convert CO2 into high‐value‐added chemical products has become an important issue in academia community. Single‐atom alloys (SAA) integrate the advantages of single‐atoms catalysts and alloys, which can improve the activity and selectivity of CO2 electroreduction (CO2RR) by adjusting the electronic and geometric structure of the host and guest metals simultaneously. This article provides a comprehensive review on the research advances of SAA catalysts used for CO2RR, including the synthesis and characterizations, computational design, experimental performances, and electronic structure effects of different SAA. Specifically, the correlations between experimental results and theoretical studies have been highlighted and discussed clearly in this review, which provide unique fundamental insights on the CO2RR performances of SAA catalysts. Based on these understanding, we finally propose a workflow combining both computational and experimental methods to rationally design the SAA, which can help the further development of CO2RR catalysts in the future.