Why it is S-rich around Mo atom in the nitrogenase: A DFT investigation
Wen Lu, Chunjin Ren, Yu Zou, Wei Lin, Kaining Ding
Topics & Concepts
NitrogenaseDensity functional theoryChemistryAtom (system on chip)Atomic orbitalRedoxElectron transferComputational chemistryNitrogenCrystallographyNitrogen fixationInorganic chemistryPhysical chemistryElectronPhysicsQuantum mechanicsOrganic chemistryEmbedded systemComputer scienceAmmonia Synthesis and Nitrogen ReductionMXene and MAX Phase MaterialsHydrogen Storage and Materials