Oriented design of triple atom catalysts for electrocatalytic nitrogen reduction with the genetic-algorithm-based global optimization method driven by first principles calculations
Wen Jing Li, Zhen Xin Lou, Hai Yang Yuan, Hua Gui Yang, Hai Feng Wang
Abstract
Triple-atom structure (TAS) shows structural superiority compared to single- and double-atom structures for electrochemical nitrogen reduction reaction. 736 TAS catalysts were explored using genetic-algorithm-based global optimization method and 146 candidates identified.
Topics & Concepts
Atom (system on chip)Reduction (mathematics)ElectrochemistryCatalysisNitrogen atomNitrogenGenetic algorithmElectrocatalystChemistryAlgorithmMaterials scienceComputer scienceNanotechnologyMathematical optimizationElectrodeMathematicsPhysical chemistryParallel computingOrganic chemistryGeometryGroup (periodic table)Ammonia Synthesis and Nitrogen ReductionElectrocatalysts for Energy ConversionAdvanced Photocatalysis Techniques