Mononuclear Fe in N-doped carbon: computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions
Rui Shang, Stephan N. Steinmann, Bo‐Qing Xu, Philippe Sautet
Abstract
First principles simulations show that in Fe and N co-doped carbon, Fe coordination controls the activity for oxygen reduction and oxygen evolution reactions, and that including the electrostatic potential has a major influence at high potential.
Topics & Concepts
OxygenOxygen reductionOxygen reduction reactionElectrochemistryCarbon fibersCatalysisChemistryOxygen evolutionDopingRedoxActive oxygenInorganic chemistryMaterials scienceElectrodePhysical chemistryOrganic chemistryOptoelectronicsComposite numberComposite materialElectrocatalysts for Energy ConversionFuel Cells and Related MaterialsElectrochemical Analysis and Applications