Computational evaluation of FeMo heteroatom coeffect induced high electroreduction activity of N2-to-NH3
Xingqi Han, Zhongling Lang, Fengyi Zhang, Hong‐Liang Xu, Zhong‐Min Su
Topics & Concepts
NitrogenaseCatalysisBimetallic stripDensity functional theoryHeteroatomChemistryGrapheneRedoxFermi levelAmmoniaNitrogenOxidation stateElectronic structureHydrogenInorganic chemistryPhotochemistryMaterials scienceComputational chemistryNanotechnologyNitrogen fixationOrganic chemistryPhysicsElectronRing (chemistry)Quantum mechanicsAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesElectrocatalysts for Energy Conversion