Machine learning-accelerated density functional theory optimization of PtPd-based high-entropy alloys for hydrogen evolution catalysis
Patcharaporn Khajondetchairit, Siriwimol Somdee, Tinnakorn Saelee, Annop Ektarawong, Björn Alling, Piyasan Praserthdam, Meena Rittiruam, Supareak Praserthdam
Topics & Concepts
Density functional theoryAdsorptionHydrogenCatalysisMaterials scienceBoosting (machine learning)Hydrogen fuelThermodynamicsEnergy (signal processing)Physical chemistryGradient boostingChemical engineeringHydrogen productionComputational chemistryComposite numberChemistryResponse surface methodologyElectrocatalysts for Energy ConversionHigh Entropy Alloys StudiesMachine Learning in Materials Science