Introduction: The activation of dinitrogen is essential for sustainable ammonia synthesis, a critical process for agricultural and energy applications. Transition metal catalysts, including iron, ruthenium, and cobalt, along with bi-, tri-, and multimetallic alloys, are pivotal in enhancing this activation within the Haber--Bosch process.

Methods: This study summarizes theoretical modeling techniques within the density functional theory utilizing functionals such as PBE and RPBE, as well as database investigations, to demonstrate the performance of various transition metal catalysts in activating dinitrogen. Key physical property changes, such as bond length elongation, vibrational red-shifts, and charge transfer dynamics, will be presented.

Results: Our findings reveal that specific transition metal catalysts that contain iron/cobalt/ruthenium can enhance nitrogen activation upon adsorption, leading to measurable alterations in the nitrogen molecule's physical properties, as discussed in some recent studies. Notably, we delineate a marked decrease in activation energy for the dissociative adsorption of nitrogen, indicating improved reaction kinetics. Furthermore, detailed analysis of the hydrogenation reaction mechanism provides insights into the underlying processes that govern surface reactivity.

Conclusions: Advancements in transition metal catalysis for dinitrogen activation not only enhance ammonia synthesis efficiency, but have also contributed to the development of more sustainable chemical processes in recent years. These insights pave the way for innovative approaches in catalysis, with the potential to significantly impact future energy solutions and agricultural practices. Continued research in this area is essential for realizing the full potential of sustainable ammonia production.