Machine-learning assisted screening of MXene-supported single-atom catalysts for oxygen reduction
Yan Zhang, Changwei Hu, Dianyong Tang, Zhishan Su
Abstract
SACs supported on Ti 2 NO 2 MXene and its derivatives with defective surfaces (O or Ti vacancies) are screened for excellent ORR electrocatalytic activity using first-principles calculations and key descriptors are identified by machine learning.
Topics & Concepts
CatalysisReduction (mathematics)Oxygen reduction reactionAtom (system on chip)Oxygen atomOxygenOxygen reductionMaterials scienceChemistryChemical engineeringNanotechnologyComputer scienceEmbedded systemPhysical chemistryEngineeringElectrochemistryMoleculeOrganic chemistryMathematicsElectrodeGeometryMXene and MAX Phase MaterialsElectrocatalysts for Energy ConversionNanomaterials for catalytic reactions