Rational design of graphdiyne-based single-atom catalysts for electrochemical CO reduction reaction.

Graphdiyne (GDY) has achieved great success in the application of two-dimensional carbon materials in recent years due to its excellent electrochemical catalytic capacity. Considering the unique electronic structure of GDY, transition metal (TM) (TM = Fe, Ru, Os, Co, Rh, Ir) single-atom catalysts (SACs) with isolated loading on GDY were designed for electrochemical CO reduction reaction (CORR) with density functional theoretical (DFT) calculations. The charge density difference and projected densities of states have been systematically calculated.

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.