A tutorial on the modeling of the heterogenous captured CO2 electroreduction reaction and first principles electrochemical modeling

Abstract

As the energy demands of the world continue to grow, the electroreduction of captured CO₂ (c-CO₂RR) is an appealing alternative to the traditional CO₂ reduction reaction (CO₂RR) as it does not include the energetically unfavorable release of CO₂ from the capture agent. In this tutorial we cover the motivation behind the c-CO₂RR and CO₂RR, their respective mechanisms, and computational tools that have been used to model these reactions and to compare their reactivities. Emphasis is given to methods that have already been used to model the c-CO₂RR but a comparison to the methods used to explore the more understood CO₂RR is covered as well.