Park et al. sketched a pathway to use carbene as a catalyst for N 2 activation by employing DFT and ab initio calculations. In this study, the binding aptitude of N 2 with different carbenes was tested. Computed results showed that the electron-donating tendency of the central carbene carbon governs the sequestering of N 2 . The stability of the carbene -N 2 adduct is governed by the HOMO-LUMO energy gap of the carbene. Calculated results suggested that the cyclic diphospinocarbenes(PHC) is an affluent candidate for the fixation of N 2 and conversion of N 2 to N H 3 . Another method is described by the same group where a carbene-based catalyst, bis-formyl-(PHC1) pyridine, is designed in such a fashion that two carbene moieties of this molecule are situated face to face and capable to bind N 2 from two opposite sides. This activated nitrogen is then converted to N H 3 by Cp * 2 Cr as a reducing agent and LutH + as proton sources. The mechanistic details of this process were demonstrated and revealed that the highest activation energy barrier is 28.5 kcal/mol.