Ammonia is a critical compound for global agriculture and clean energy, yet traditional synthesis through the Haber–Bosch process remains one of the most energy-intensive industrial reactions. This research explores a sustainable alternative by modeling the reduction of nitrosyl (NO) to ammonia (NH₃) through iron-based catalytic complexes. Using computational chemistry techniques, the study investigates the electronic structure, reaction pathways, and thermodynamic feasibility of these complexes to understand their potential in green ammonia production. The findings aim to advance catalyst design for low-energy, environmentally friendly nitrogen reduction processes that align with global sustainability goals.