Tuning the MN 4 plane in π-conjugated metal-phthalocyanine networks toward efficient CO 2 electroreduction: a DFT-ML study

This study screened CuN 2 C 2 -Pc and FeN 2 O 2 -Pc as efficient CO 2 reduction catalysts via DFT and machine learning. With limiting potentials of 0.29 V and 0.28 V, they significantly outperform traditional precious metal catalysts.