A04 - Controlling the Selectivity of N2 Fixation by PCET

Within a joint experimental and computational approach, project A04 aims at developing PCET-based strategies for the photo- and electrochemical fixation of N2 fixation mediated by molecular catalysts. We target ammonia but also other nitrogenous organic products, such as nitriles, amides, or amines. The strategies for selectivity control in the presence of protons and organic electrophiles will be guided by the multi-PCET thermochemistry of molecular nitrides that arise from reductive splitting of N2. Ligands that are redox-active and equipped with proton relays will be employed to control the relative scaling of the PCET thermochemistry of MNHx intermediates.