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

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-Mn3N2-(100) surfaces. A simple Lewis structure representation algorithm was used in order to locate various possible NxHy 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-Mn3N2(100) catalysts.