Exploring dynamics in single atom catalyst research: A comprehensive DFT-kMC study of nitrogen reduction reaction with focus on TM aggregation
Chi H. Lee, Silabrata Pahari, Mark A. Barteau, Joseph Sang‐Il Kwon
Topics & Concepts
Nitrogen atomNitrogenCatalysisAtom (system on chip)Focus (optics)Reduction (mathematics)ChemistryComputational chemistryComputer sciencePhysicsMathematicsOrganic chemistryOpticsGroup (periodic table)GeometryEmbedded systemAmmonia Synthesis and Nitrogen ReductionCatalytic Processes in Materials ScienceElectrocatalysts for Energy Conversion