Exploring the Optimal Alloy for Nitrogen Activation by Combining Bayesian Optimization with Density Functional Theory Calculations
Kazuki Okazawa, Yuta Tsuji, Keita Kurino, Masataka Yoshida, Yoshifumi Amamoto, Kazunari Yoshizawa
Abstract
and resulted in a low reaction heat for the dissociation of the N≡N bond. We demonstrated that the search for such binary alloy catalysts using Bayesian optimization is more efficient than random search.
Topics & Concepts
Density functional theoryBayesian optimizationAlloyCatalysisBinary numberBayesian probabilityMaterials scienceDissociation (chemistry)ChemistryThermodynamicsComputational chemistryMathematical optimizationComputer scienceMathematicsPhysical chemistryPhysicsMetallurgyArtificial intelligenceOrganic chemistryArithmeticMachine Learning in Materials ScienceAmmonia Synthesis and Nitrogen ReductionCatalytic Processes in Materials Science