Ab Initio to Activity: Machine Learning-Assisted Optimization of High-Entropy Alloy Catalytic Activity
Christian M. Clausen, Martin L. S. Nielsen, Jack K. Pedersen, Jan Rossmeisl
Topics & Concepts
AlloyCatalysisAdsorptionComputer scienceWorkflowEntropy (arrow of time)Materials scienceDensity functional theoryConfiguration entropyThermodynamicsStatistical physicsChemistryComputational chemistryPhysical chemistryPhysicsMetallurgyOrganic chemistryDatabaseMachine Learning in Materials ScienceHigh Entropy Alloys StudiesElectrocatalysts for Energy Conversion