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Joel B. Varley and Prof. Jens K. Nørskov First-Principles Calculations of Fischer–Tropsch Processes Catalyzed by Nitrogenase Enzymes ChemCatChem 5

Version of Record online: 11 DEC 2012 | DOI: 10.1002/cctc.201200635

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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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