The discovery of selective processes for the conversion of CO2 to value-added products will lead to the development of sustainable alternatives to our current utilization of fossil fuels. In this context, renewable electricity or sunlight could be used to drive the catalytic conversion of CO2 and H2O into energy-rich chemicals that are carbon neutral. However, existing catalysts for the CO2 reduction reaction often require very high overpotentials and exhibit poor selectivity in the presence of proton sources such as H2O. Here, we report on the use of computational chemistry to study the reactivity of nickel and cobalt electrocatalysts supported by macrocyclic redox-active ligands for the reduction of CO2 to CO in the presence of H2O, and specifically the role that the macrocyclic ligands play during catalysis.

Computational modeling of earth-abundant electrocatalysts featuring macrocyclic redox-active ligands for CO2-to-CO conversion

256th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.