Curvature effects on the bifunctional oxygen catalytic performance of single atom metal–N–C
Xuyan Zhou, Zeyu Jin, Jingzi Zhang, Kailong Hu, Sida Liu, Hua‐Jun Qiu, Xi Lin
Abstract
A prediction model based on the curvature ( K ), d electrons (N d ) of the metal element, and the electronegativity ( χ ) of the metal atom and its coordinated atoms is developed to evaluate the ORR and OER catalytic activities of curved MN 4 catalysts.
Topics & Concepts
BifunctionalCatalysisElectrochemistryOxygen evolutionChemistryMetalElectronegativityAtom (system on chip)Density functional theoryChemical physicsInorganic chemistryMaterials scienceComputational chemistryPhysical chemistryOrganic chemistryElectrodeComputer scienceEmbedded systemElectrocatalysts for Energy ConversionFuel Cells and Related MaterialsMachine Learning in Materials Science