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

Keith, J. A., University of Pittsburgh
Groenenboom, M., University of Pittsburgh
Zhu, Y., University of Pittsburgh
Saravanan, K., University of Pittsburgh
Marjolin, A., University of Pittsburgh

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.