Theoretical insights into dual-atom catalysts for the oxygen reduction reaction: the crucial role of orbital polarization
W. X. Zou, Ruihu Lu, Xiaolin Liu, Gaofan Xiao, Xiaobin Liao, Zhaoyang Wang, Yan Zhao
Abstract
The effect of the regulatory mechanism of coordination environments on the oxygen reduction reaction (ORR) activity of dual-atom catalysts (DACs) is studied by theoretical calculation. FeFeNC-4 is predicted to be a highly efficient ORR catalyst.
Topics & Concepts
Oxygen reduction reactionCatalysisDual (grammatical number)Oxygen atomAtom (system on chip)Polarization (electrochemistry)Dual roleOxygenChemistryReduction (mathematics)Reaction mechanismOxygen reductionMechanism (biology)PhotochemistryCombinatorial chemistryPhysical chemistryPhysicsComputer scienceQuantum mechanicsElectrochemistryOrganic chemistryMoleculeGeometryEmbedded systemLiteratureElectrodeMathematicsArtElectrocatalysts for Energy ConversionFuel Cells and Related MaterialsCatalytic Processes in Materials Science