Controlling the Selectivity of N2 Fixation
(A04)
Subject Area
Inorganic Molecular Chemistry - Synthesis and Characterisation
Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
Term
since 2024
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 510228793
Project A04 develops molecular (photo/electro)catalysts for N2 fixation into ammonia and beyond to nitroge-nous organic products. Chemical strategies for selectivity control will be guided by the multi-PCET thermo-chemistry of molecular nitrido intermediates that arise from reductive splitting of N2. Redox-active ligands and proton relays will be employed to identify, utilize, and break scaling relationships of N–H PCET intermediates within a joint experimental and computational approach. A04 collaborates with A02 (PCET mediators), A05 (electroanalysis, synthesis), A06 (electrosynthesis), A02/A03 (calorimetry), B05 (supramolecular catalysis), A01/A05 (theory), and Ö01 (public outreach).
DFG Programme
Collaborative Research Centres
