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Keywords:

  • density functional calculations;
  • electrocatalysis;
  • enzyme catalysis;
  • metalloenzymes;
  • reduction
Thumbnail image of graphical abstract

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.