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

Abstract

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 N_xH_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-Mn₃N₂(100) catalysts.