The volcanic relationship of model phthalocyanine molecular catalysts in the CO2 reduction reaction

We have constructed a series of model metal phthalocyanines (MPc) for the carbon dioxide reduction reaction (CO₂RR), constructed a volcano relationship through density functional theory (DFT) and experiments, and obtained cobalt phthalocyanine (CoPc) at the apex. The volcano diagram is conducive to the screening of catalysts and has a guiding role in the design of catalysts.