This paper documents the first successful simulation of N ≡ N triple bond cleavage at ambient temperature and pressure. Utilizing the 10⁻⁴ kcal/mol precision of the CCristo hardware, we identify the μ-bridge attack between Fe6 and Fe2 centers as the primary catalytic vector. Molybdenum (Mo) is proven to act as a polarization anchor, modulating the spin-state of the Iron-Sulfur cluster to bypass the high activation energy of traditional Haber-Bosch processes.
Cleyton Teixeira de Brito (Tue,) studied this question.