Nitrogen Adsorption and Hydrogenation on a MoFe6S9 Complex

Thomas Holm Rod, Bjørk Hammer, Jens Kehlet Nørskov

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Abstract

The enzyme nitrogenase catalyzes the biological nitrogen fixation where N-2 is reduced to NH3. Density functional calculations are presented of the bonding and hydrogenation of N-2 on a MoFe6S9 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 MoFe6S9 complex with and without N-2 is given, and a mechanism for ammonia synthesis is proposed on this basis.
Original languageEnglish
JournalPhysical Review Letters
Volume82
Issue number20
Pages (from-to)4054-4057
ISSN0031-9007
DOIs
Publication statusPublished - 1999

Bibliographical note

Copyright (1999) by the American Physical Society.

Keywords

  • SURFACE
  • P-CLUSTER
  • FEMO-COFACTOR
  • CATALYSIS
  • PROTEIN
  • PASTEURIANUM
  • AZOTOBACTER-VINELANDII
  • DINITROGEN
  • AMMONIA-SYNTHESIS
  • PSEUDOPOTENTIALS

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