Pathways to Enhance Electrochemical CO2 Reduction Identified Through Combined Computational-Experimental Approaches

Multi-physical transport processes on multiple scales occur in electrochemical devices and components for CO2 electroreduction. These complex coupled transport processes determine the local environment in the catalyst layer and subsequently also the reaction rates at the catalytic sites. Experiments have difficulties to provide locally resolved information within a working cell, but can provide important insight into catalytic mechanisms or provide macroscopic performance characteristics (current-voltage behaviour, selectivity’s, etc.). The multi-physics and multi-scale models can provide locally resolved insights, starting from the double layer, the pore-scale, all the way to the volume-averaged continuum-scale, but typically rely on experimental input for model parameters or validation. Operational conditions (e.g. steady state vs. transient) can further provide interesting insights into limiting phenomena. I will discuss how combined experimental and computational approaches can help provide relevant insights into (photo)electrochemical CO2 reduction to improve activity and selectivity utilizing multi-scale and transient models that are fed by dedicated experimental data.