Structure of the FeFe-cofactor of the iron-only nitrogenase and possible mechanism for dinitrogen reduction

Berit Hinnemann, Jens Kehlet Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

We use density functional calculations to model the FeFe-cofactor of the iron-only nitrogenase. We determine the ground state geometical and magnetic structure and show that our results are in agreement with experimental observations. We model the reactivity of the FeFeco towards hydrogen and nitrogen and compare to the FeMoco. Our results for the difference in reactivity can be linked to experimental observations.
Original languageEnglish
JournalPhysical Chemistry Chemical Physics
Volume6
Issue number4
Pages (from-to)843-853
ISSN1463-9076
DOIs
Publication statusPublished - 2004

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