Engineering d–p orbital hybridization of single-atom Fe sites <i>via</i> axial B-mediation for the oxygen reduction reaction
Xiaoqin Xu, Tianmi Tang, Xue Bai, Tao Gan, Jingqi Guan
Abstract
The electronic structure of single-atom Fe sites was modulated through d – p orbital hybridization with an axial B atom. The hybridization of Fe 3d and B 2p orbitals increased e g occupation and unpaired electrons to improve ORR kinetics.
Topics & Concepts
Atomic orbitalOrbital hybridisationChemistryMolecular orbitalCatalysisElectrochemistryLigand (biochemistry)AdsorptionChemical physicsOrbital overlapPlanarElectrodeHOMO/LUMOX-ray absorption spectroscopyFermi levelOxygenRedoxElectronic structureNon-bonding orbitalMaterials sciencePhysical chemistryActive siteReaction rateKinetic energyPhotochemistryDouble bondElectrode potentialComputational chemistryOxygen evolutionElectrochemical potentialCatalytic cycleReduction (mathematics)Electrocatalysts for Energy ConversionSupercapacitor Materials and FabricationAmmonia Synthesis and Nitrogen Reduction