A Computational Study of the Heterogeneous Synthesis of Hydrazine on Co3Mo3N

Abstract

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.Abstract 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, Electronic supplementary materialThe online version of this article

Co3Mo3N—An efficient multifunctional electrocatalyst

“…21 However, until now no single-phase nitride has demonstrated multifunctional electrocatalysis. As Co 3 Mo 3 N, has already found catalytic use in lithium-O 2 batteries, [22][23][24] CO 2 reforming, 25 hydrazine synthesis, 26 hydrodesulfurization, 27 ammonia synthesis, and decomposition, [28][29][30] we have investigated its use as a multifunctional electrocatalyst. 31 Here, a porous Co 3 Mo 3 N catalyst is synthesized via a simple and generally applicable strategy and demonstrates high activity for ORR, HER, and OER.…”