Pincer Ligand Supported Fe Complex Catalysed Dinitrogen Reduction to NH₃ Using FLP‐H₂ as the Hydrogen Source: DFT Studies

Abstract

Synthesising ammonia at low temperature and catalyst with high stability, selectivity and activity other than Haber Bosch process and enzymatic process is still a challenging task for chemists. Computational studies serve as a valuable tool for testing novel ideas in order to either realise a theoretically viable and practicably synthesizable catalyst or to identify more of the recognised catalysts both of which are important for the growth of this field. In this report, DFT calculations have been performed on a hypothetical Fe‐ imidazolyl‐pyridine complex to explore the potential of dinitrogen reduction to ammonia at optimum temperature and pressure using Fe bound Nitrogen as a catalyst and FLP‐H2 as a co‐catalyst. FLP acts as a hydrogen source which prevents the binding of H2 with metal centre. The computed Gibbs free energies of the elementary reactions revealed that the Fe bound nitrogen can act as a catalyst for activating and functionalising dinitrogen to yield NH3 and N2H2.