Speaker
Description
Carbon dioxide (CO2) emissions of the industrial and power sector have been identified as one of the primary driving-forces of anthropogenic climate change.1 Hence, carbon capture technologies and the subsequent utilisation of captured CO2 are expected to surge dramatically w.r.t. their industrial importance. One promising utilisation is the reduction of CO2 to CO (CO2RR), a major component of industrially precious syngas.
In model studies2,3, iron complexes with the polypyridine ligand, DBPy-PyA, have proven to be active, affordable and stable scaffolds for the CO2RR under electrochemical as well as photochemical conditions. This warrants further investigation into this catalyst class to gauge its potential.
DBPy-PyA=(1-([2,2’-bipyridin]-6-yl)-N-([2,2’-bipyridin]-6-ylmeth-yl)-N-(pyridin-2-ylmethyl) methanamine
Thus, we engage in a theoretical study that aims to identify and tabulate key indicators for the performance of the polypyridine iron complexes, starting from their binding free energy of CO2 vs. H+ and CO, as well as substituent effects on the polypyridine skeleton.
This project (CO2RedFePP) has received funding from the European Union’s Horizon Europe research and innovation programme under the Marie Skłodowska-Curie grant agreement No 101209173.