A multiobjective closed-loop approach towards autonomous discovery of electrocatalysts for nitrogen reduction
Lance Kavalsky, Vinay I. Hegde, Bryce Meredig, Venkatasubramanian Viswanathan
Abstract
We propose a multiobjective scoring scheme toward closed-loop computational discovery of electrocatalysts. To demonstrate, we autonomously search over single-atom alloys for active, stable, and cost-effective systems for nitrogen reduction.
Topics & Concepts
Reduction (mathematics)Closed loopLoop (graph theory)Scheme (mathematics)NitrogenNitrogen atomComputer scienceMulti-objective optimizationChemistryEngineeringMathematicsControl engineeringMachine learningOrganic chemistryGroup (periodic table)GeometryMathematical analysisCombinatoricsAmmonia Synthesis and Nitrogen ReductionElectrocatalysts for Energy ConversionCaching and Content Delivery