Graphyne-based single atom catalysts for the oxygen reduction reaction: a constant-potential first-principles study
Mengmeng Shao, Yangfan Shao
Abstract
We investigated the electrocatalytic ORR performance of M-GY and N-doped M-GY by using constant-potential first-principles calculations. Among them, N 0 -Co-GY exhibited superior ORR performance both in acidic and alkaline environments.
Topics & Concepts
GraphyneOxygen reduction reactionCatalysisReduction (mathematics)Constant (computer programming)Atom (system on chip)ChemistryOxygen atomComputational chemistryPhysical chemistryComputer scienceMathematicsDensity functional theoryOrganic chemistryParallel computingMoleculeElectrodeElectrochemistryProgramming languageGeometryElectrocatalysts for Energy ConversionFuel Cells and Related MaterialsMolecular Junctions and Nanostructures