Cover Feature: Kinetic Monte Carlo Simulations of Low‐Temperature NH₃‐SCR over Cu‐Exchanged Chabazite (ChemPhysChem 18/2024)

Cu-exchanged chabazite (Cu-CHA) is a widely used zeolite material for ammonia-assisted selective catalytic reduction of nitrogen oxides (NH3-SCR). At low temperatures, the Cu+ ions are solvated by NH3 forming mobile [Cu(NH3)2]+ complexes. The reaction requires two [Cu(NH3)2]+ complexes in one CHA cage to proceed. This work describes a first-principles-based kinetic Monte Carlo approach to explore how detailed materials properties affect the reaction kinetics of NH3-SCR over Cu-CHA. More information can be found in the Research Article by Y. Feng and H. Grönbeck (DOI: 10.1002/cphc.202400558).