Recent progress of theoretical studies on electro- and photo-chemical conversion of CO with single-atom catalysts.

The CO reduction reaction (CORR) into chemical products is a promising and efficient way to combat the global warming issue and greenhouse effect. The viability of the CORR critically rests with finding highly active and selective catalysts that can accomplish the desired chemical transformation. Single-atom catalysts (SACs) are ideal in fulfilling this goal due to the well-defined active sites and support-tunable electronic structure, and exhibit enhanced activity and high selectivity for the CORR. In this review, we present the recent progress of quantum-theoretical studies on electro- and photo-chemical conversion of CO with SACs and frameworks. Various calculated products of CORR with SACs have been discussed, including CO, acids, alcohols, hydrocarbons and other organics. Meanwhile, the critical challenges and the pathway towards improving the efficiency of the CORR have also been discussed.