Abstract: Nature is the champion when it comes to energy efficiency. It has benefitted from millions of years of evolutionary processes, perfecting the mechanisms of energy conversion and storage with minimal loss and at ambient conditions. If we wish to develop our own technology in a reasonable time frame, trial and error, just as Nature did, is not an option. There is an urgent need to understand how chemical energy conversion can be optimised/steered by design. Quantum chemical calculations can play a fundamental role, providing atomistic detail on catalysts and even the associated reaction pathways.
In this talk, two examples will be discussed. The first system consists of a Re-catalyst for carbon dioxide reduction (CDR). Quantum chemical calculations have allowed us to characterise in great detail the redox processes taking place in solution and the active species for CDR. We also look into three different catalysts for the oxygen evolution reaction (OER) and how the preference between water nucleophilic attack and intramolecular pathways can be explained on the basis of slight ligand structural differences, with implications to OER processes at oxide surfaces.