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

Literature Information

Publication Date 2004-01-27
DOI 10.1039/B310850C
Impact Factor 3.676
Authors

Berit Hinnemann, Jens K. Nørskov


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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