N<sub>2</sub>binding to the E<sub>0</sub>–E<sub>4</sub>states of nitrogenase
Hao Jiang, Ulf Ryde
Abstract
We study the binding of N 2 to nitrogenase in the E 0 –E 4 state with QM/MM and four DFT functionals. In general, structures with two hydride ions bridging the same pair of Fe ions and a sulfide ion dissociated from one Fe ion are low in energy.
Topics & Concepts
NitrogenaseChemistryPhysicsCrystallographyMaterials scienceNanotechnologyQuantum mechanicsNitrogen fixationNitrogenMetalloenzymes and iron-sulfur proteinsHydrogen Storage and MaterialsAmmonia Synthesis and Nitrogen Reduction