Revolutionizing ORR catalyst design through computational methodologies and materials informatics
Lanna E.B. Lucchetti, J. Almeida, Samira Siahrostami
Abstract
The combination of density functional theory (DFT), machine learning, descriptor-based analysis, and computational hydrogen electrode is pivotal in discovering novel classed of active catalysts for oxygen reduction reaction (ORR).
Topics & Concepts
Density functional theoryOxygen reduction reactionCatalysisComputer scienceInformaticsReduction (mathematics)Artificial intelligenceChemistryElectrodeEngineeringComputational chemistryElectrochemistryMathematicsOrganic chemistryElectrical engineeringGeometryPhysical chemistryElectrocatalysts for Energy ConversionMachine Learning in Materials ScienceFuel Cells and Related Materials