(17e) Coincidences and Insights into Molecular Heterocycles That Catalyze CO2 Reduction with Low Overpotentials

The need for carbon dioxide utilization technologies drives investigations into catalytic processes that convert CO₂ into more valuable products such as CO, formate, and other hydrocarbons. This presentation will report recent computational studies to understand the reaction mechanisms of electrochemical and photoelectrochemical conversions of CO₂ that occur with low overpotentials. Specifically, we give background computational evidence that aromatic N-heterocycle catalyzed processes reported in the literature share a unifying characteristic that their multielectron reduction potentials are appropriate for electrochemically reducing CO₂. We will then highlight recent investigations on other molecules, molecular photocatalysts, and materials that invoke similar design principles for energetically efficient transformations.