Establishing an orbital-level understanding of active origins of heteroatom-coordinated single-atom catalysts: The case of N2 reduction
Yaqin Zhang, Yuhang Wang, Ninggui Ma, Yao Li, Bochun Liang, Shuang Luo, Jun Fan
Topics & Concepts
HeteroatomChemistryCatalysisHOMO/LUMONon-bonding orbitalOrbital overlapAtomic orbitalAtom (system on chip)Computational chemistryMolecular orbitalCrystallographyPhotochemistryChemical physicsElectronMoleculePhysicsOrganic chemistryComputer scienceQuantum mechanicsEmbedded systemRing (chemistry)Electrocatalysts for Energy ConversionAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis Techniques