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First-Principles Calculations of Fischer–Tropsch Processes Catalyzed by Nitrogenase Enzymes

Authors

  • Joel B. Varley,

    1. Department of Chemical Engineering, Stanford University, Stanford, CA 94305-5025 (USA)
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  • Prof. Jens K. Nørskov

    Corresponding author
    1. Department of Chemical Engineering, Stanford University, Stanford, CA 94305-5025 (USA)
    2. SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA 94025 (USA)
    • Department of Chemical Engineering, Stanford University, Stanford, CA 94305-5025 (USA)
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Abstract

original image

C[BOND]C coupling: The free energies of the CO and CN reduction pathways are calculated to identify the routes favored by FeMoco and FeVco nitrogenase active sites. The potential-limiting step in CO reduction is the initial protonation and adsorption of CHO*. CN reduction is limited by a second protonation of HCN. Higher-order hydrocarbons, limited by the same steps, are likely built from CH2* intermediates common to both CO and CN reduction pathways.

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