The intrinsic activity descriptor of TM-N3-C single-atom catalysts for electrochemical CO2 reduction: a DFT study

The volcano-shaped physical curve is established between the intrinsic descriptor Ψ and the performance for electrocatalytic CO 2 conversion to CH 4 , and Ru-II, Rh-II, and Pd-II as the promising SACs distribute close to the summit of the volcano curve.