Nitrogen adsorption and hydrogenation on a MoFe6S9 complex

The enzyme nitrogenase catalyzes the biological nitrogen fixation where N-2 is reduced to NH3. Density functional calculations are presented of the bo nding and hydrogenation of N-2 on a MoFe6S9 complex constructed to model as pects of the active site of nitrogenase. N-2 is found to bind end on to one of the Fe atoms. A complete energy diagram for the addition of hydrogen to the MoFe6S9 complex with and without N-2 is given, and a mechanism for amm onia synthesis is proposed on this basis.