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Understanding the mechanism of catalytic reactions is crucial for the future development of catalysts. In this computational study, dispersion-corrected Density Functional Theory (DFT) theory was used to calculate the various mechanistic pathways for ammonia and hydrazine synthesis on η-Mn 3 N 2 -(100) surfaces. A simple Lewis structure representation algorithm was used in order to locate various possible N x H y intermediates. Hydrogenation of dinitrogen results in significant activation of the inert triple bond and these intermediates have a significant role in the ammonia and hydrazine synthesis reaction on manganese nitrides via a Langmuir-Hinshelwood mechanism. It is anticipated that these findings are significant in developing new catalysts for hydrazine synthesis using η-Mn 3 N 2 (100) catalysts.

Mechanisms of ammonia and hydrazine synthesis on η-Mn3N2-(100) surfaces

Mechanisms of ammonia and hydrazine synthesis on η-Mn₃N₂-(100) surfaces