Application of machine learning to discover new intermetallic catalysts for the hydrogen evolution and the oxygen reduction reactions
Carmen Martínez-Alonso, Valentín Vassilev-Galindo, Benjamin M. Comer, Frank Abild‐Pedersen, Kirsten T. Winther, Javier LLorca
Abstract
A machine learning algorithm was trained with a DFT database of H, O, and OH adsorption energies into pure metals and bimetallic compounds including the effect of elastic strains to discover new intermetallic catalysts for the HER and the ORR.
Topics & Concepts
IntermetallicBimetallic stripCatalysisReduction (mathematics)HydrogenAdsorptionOxygenMaterials scienceChemical engineeringChemistryComputer scienceMetallurgyPhysical chemistryEngineeringOrganic chemistryMathematicsGeometryAlloyMachine Learning in Materials ScienceElectrocatalysts for Energy ConversionCatalysis and Hydrodesulfurization Studies