Calculated details of a mechanism for conversion of N2 to NH3 at the FeMo cluster of nitrogenase

Abstract

Density functional calculations mapping the geometry/energy hypersurface of the Fe 7 MoS 9 (S-cysteine)- (homocitrate)(histidine) cluster in nitrogenase and its binding of N 2 , H + , e - and N–H intermediates reveal mechanistic details for the formation of NH 3 .