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 catalyst under ambient reaction conditions is investigated. In this current study, we have 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 reveal that the [Os{(NHCH2CH2)3P}] catalyst shows better result for ammonia formation than [Os{(NHCH2CH2)3N}] catalyst. This study paves a new path in the usage of these osmium metal complexes as catalysts for nitrogen reduction reactions in future.