To stabilize the diazo derivative of the model carbene, 5B CN , reduction of this derivative by hydrogen is studied. The result is presented in Figure . This study is performed because our prime goal is to convert molecular nitrogen and hydrogen to ammonia. Enthusiastically it is observed that the reaction-free energy for this step (-22.6 kcal/mol) and the total process as well is negative (-9.5 kcal/mol). Thus, thermodynamically this process is feasible. However, the activation energy for the reduction of the diazo derivative is quite high (59.5 kcal/mol) which indicates that this reaction may occur at a higher temperature. ) is employed for this purpose. For this study, the second carbene is allowed to react with the diazo derivative (5B CN ). The complete (including the formation of the diazo derivative) energy profile diagram of this reaction is presented in Figure .