P2.3 Theoretical modelling of electrochemical CO2-to-oxalate conversion
Supervisors:
Topic and overall goal:
Molecular electrocatalysis will be explored for CO2-to-oxalate conversion following the strategy presented in TP1. The electrochemical approach allows for continuous adjustment of the driving force and a more precise control of the selectivity of the reductive processes, but alternative pathways may become accessible implying the need for mechanistic understanding of underlying processes. This project is devoted to the theoretical modelling of the elementary steps of electrochemical CO2-to-oxalate conversion using transition metal catalysts.