Imidazole-imidazolate pair as organo-electrocatalyst for CO2 reduction on ZIF-8 material

•The submitted work is of great interest for the Journal Applied Energy due to its peculiar theme, the electrochemical CO2 reduction, and for its approach in the investigation. Indeed, a complete ab initio modelling guided the experimental synthesis and testing of a molecular electrocatalyst which shows great performances for the CO2RR.•This work elucidate the possibility to activate the CO2 through organic molecules and, moreover, shows the feasibility of this approach to be completely integrated inside a TRL 3–4 electrolysis cell.