Nitrogen adsorption and hydrogenation on a MoFe\_6S\_9 complex

Nitrogen adsorption and hydrogenation on a MoFe\_6S\_9 complex
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by T. H. Rod, B. Hammer, and J. K. Norskov.

Phys. Rev. Lett. **82**, 4054 (1999).

Abstract
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The enzyme nitrogenase catalyzes the biological nitrogen fixation where
N2 is reduced to NH3. Density functional calculations are presented of
the bonding and hydrogenation of H2 on a MoFe\_6S\_9 complex constructed
to model aspects 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 MoFe\_6S\_9 complex with and without N2 is
given, and a mechanism for ammonia synthesis is proposed on this basis.