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Periodic and molecular density functional theory calculations have been applied to elucidate the associative mechanism for hydrazine and ammonia synthesis in the gas phase and hydrazine formation on Co 3 Mo 3 N. We find that there are two activation barriers for the associative gas phase mechanism with barriers of 730 and 658 kJ/mol, corresponding to a hydrogenation step from N 2 to NNH 2 and H 2 NNH 2 to H 3 NNH 3 , respectively. The second step of the mechanism is barrierless and an important intermediate, NNH 2 , can also readily form on Co 3 Mo 3 N surfaces via the Eley-Rideal chemisorption of H 2 on a pre-adsorbed N 2 at nitrogen vacancies. Based on this intermediate a new heterogeneous mechanism for hydrazine synthesis is studied. The highest relative barrier for this heterogeneous catalysed process is 213 kJ/mol for Co 3 Mo 3 N containing nitrogen vacancies, clearly pointing towards a low-energy process for the synthesis of hydrazine via a heterogeneous catalysis route.

A Computational Study of the Heterogeneous Synthesis of Hydrazine on Co3Mo3N