Abstract
The enzyme nitrogenase catalyzes the biological nitrogen fixation where is reduced to . Density functional calculations are presented of the bonding and hydrogenation of on a complex constructed to model aspects of the active site of nitrogenase. is found to bind end on to one of the Fe atoms. A complete energy diagram for the addition of hydrogen to the complex with and without is given, and a mechanism for ammonia synthesis is proposed on this basis.
- Received 8 October 1998
DOI:https://doi.org/10.1103/PhysRevLett.82.4054
©1999 American Physical Society