Spin-dependent active centers in Fe–N–C oxygen reduction catalysts revealed by constant-potential density functional theory
Tao Zheng, Jincheng Wang, Zhenhai Xia, Guofeng Wang, Zhiyao Duan
Abstract
Using consistent-potential DFT calculations, two stable spin states of Fe( ii )N 4 C 10 are identified at ORR-relevant potentials. They exhibit dissimilar behavior for the adsorption of ORR intermediates and distinct ORR activity.
Topics & Concepts
Density functional theoryCatalysisSpin (aerodynamics)AdsorptionOxygen reduction reactionReduction (mathematics)ChemistryConstant (computer programming)Spin statesOxygenComputational chemistryPhysical chemistryCondensed matter physicsThermodynamicsMaterials scienceChemical physicsInorganic chemistryPhysicsOrganic chemistryMathematicsElectrochemistryComputer scienceProgramming languageGeometryElectrodeElectrocatalysts for Energy ConversionCatalytic Processes in Materials ScienceSemiconductor materials and devices