Electrochemical reduction of CO2 to multi-carbon products such as ethylene and ethanol opens up numerous possibilities in utilizing CO2 for fuel generation and other chemical feedstocks. CO2 is initially reduced to CO and further to other hydrocarbons and alcohols. However, there is a poor understanding of the CO reduction pathways leading to multi-carbon products. The aim of this work is to elucidate the mechanism involved in the coordination of CO molecules to two macrocyclic complexes of copper [Cu2L], (where L is a phenoxy bridged or thiolate bridged macrocyclic ligands) by means of density functional theory (DFT). We find that the mechanism involved in the CO reactivity follows an electrochemical-chemical process. The coordination of CO onto the phenoxy bridged di-copper complex is more favorable as compared to the thiolate complex.

Computational studies of CO coordination on Di-Copper complexes

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ACS Fall 2022

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