DFT screening of dual-atom catalysts on carbon nanotubes for enhanced oxygen reduction reaction and oxygen evolution reaction: comparing dissociative and associative mechanisms
Xiangyi Zhou, Mohsen Tamtaji, Weijun Zhou, William A. Goddard, GuanHua Chen
Abstract
Compared with associative mechanism, dual-atom catalysts under different surface curvature conditions show enhanced activity for oxygen reduction reaction and oxygen evolution reaction in dissociative mechanism.
Topics & Concepts
CatalysisOxygenOxygen reduction reactionChemistryDual (grammatical number)DissociativePhotochemistryOxygen atomPhysical chemistryOrganic chemistryMoleculeBiologyArtLiteratureElectrochemistryElectrodePharmacologyElectrocatalysts for Energy ConversionFuel Cells and Related MaterialsAdvanced battery technologies research