Understanding activity origin for the oxygen reduction reaction on bi-atom catalysts by DFT studies and machine-learning
Chaofang Deng, Yang Su, Fuhua Li, Weifeng Shen, Zhongfang Chen, Qing Tang
Abstract
Bi-atom catalysts (BACs) have been tuned from homonuclear to heteronuclear bi-atom sites, giving rise to significantly enhanced ORR activity.
Topics & Concepts
Homonuclear moleculeHeteronuclear moleculeCatalysisAtom (system on chip)Oxygen atomReduction (mathematics)Oxygen reduction reactionChemistryOxygenPhysical chemistryComputer scienceStereochemistryOrganic chemistryNuclear magnetic resonance spectroscopyMoleculeElectrochemistryMathematicsEmbedded systemGeometryElectrodeElectrocatalysts for Energy ConversionMachine Learning in Materials ScienceCatalytic Processes in Materials Science