Energy parameter and electronic descriptor for carbon based catalyst predicted using QM/ML
Samadhan Kapse, Shazia Janwari, Umesh V. Waghmare, Ranjit Thapa
Topics & Concepts
OverpotentialDensity functional theoryCatalysisOxygen evolutionSupport vector machineGrapheneComputer scienceMaterials scienceChemistryComputational chemistryPhysical chemistryMachine learningNanotechnologyElectrodeElectrochemistryBiochemistryElectrocatalysts for Energy ConversionMachine Learning in Materials ScienceFuel Cells and Related Materials