CC 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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