A comparative study of the potential of [Os{(NHCH₂CH₂)₃X}] catalysts (XN, P) for the reduction of dinitrogen to ammonia and hydrazine using FLP‐H₂ as a co‐catalyst by density functional theory

Abstract

Synthesis of NH3 and NH2NH2 from dinitrogen using Os‐triamidoamine (1N) and Os‐triamdiophosphine (1P) complexes as catalysts under ambient reaction conditions is investigated. In this current study, we used the FLP‐H2 as a co‐catalyst since it releases H+ and H−, which when added to the dinitrogen complex yields the desired products with realizable energy barriers. The proposed catalytic cycle for this process produces NH3 and N2H4 under viable conditions. A comparison of the computed energies of the structures involved in the catalytic cycle of both the complexes reveals that the [Os{(NHCH2CH2)3P}] catalyst shows better result for ammonia formation than the [Os{(NHCH2CH2)3N}] catalyst. This study paves a new path in the usage of these osmium metal complexes as catalysts for nitrogen reduction reactions (NRRs) in future.