(345a) Challenges in the Simulation of the Electrochemical Reduction of CO2

The electrochemical reduction of CO₂ is an attractive option for the conversion of CO₂ into carbon-containing chemicals and fuels, particularly if the CO₂ is obtained by direct air capture and the required energy is provided by renewable sources, such as wind or solar radiation. Among the many challenges with this approach is understanding how to describe the intrinsic kinetics of CO₂ reduction in a manner that accounts for the effects of the space-charge field in the Helmholtz double layer, which is a function of the local composition of the electrolyte (liquid or solid). Additional challenges arise from the need to describe the transport of ionic species to and from the cathode and anode, and through the membrane separating the anolyte and catholyte. Since the ohmic losses in the membrane, ionomer and/or electrolyte need to be minimized, understanding how the composition and state of hydration of ionomer coating and membranes affect these losses is also important. This talk will present an overview of current activities in our group on each of these elements.