The Reaction Mechanism of Ammonia Production via Magnetic Induction Method: A Density Functional Theory (DFT) Study

Abstract

The iron (Fe) catalyzed hydrogenation of nitrogen molecule for the production of a green ammonia molecule was carried out via the B3LYP/6-31G (d,p) computational simulation in a room condition at 25°C. The results revealed that the first step of the nitrogen hydrogenation. At the same, the N atom is showing a lower barrier in comparison to different N atoms which results in a more favorable reaction. Furthermore, the most favorable isomerization observed was from trans to cis-Fe(HNNH) with an energy of 9.18 kcal/mol in relative to the trans-Fe(HNNH). In addition, the lowest activation energy was obtained from the system for the trans to cis isomerization. Moreover, the barrierless reaction was observed during the formation of the FeN2H4 molecule. Additionally, the rate determines the stage of the molecular reaction is the hydrogen addition to the nitrogen molecule at the same position with an activation energy of 36.80 kcal/mol