Reaction Pathway and Kinetic Origin of Low-Temperature NH3 -SCR over a Mn-Cu Dual-Atom Catalyst: A DFT Study

Key Points

• The research aims to explore the reaction mechanism and kinetic origins of NH3-SCR using a Mn-Cu dual-atom catalyst.
• Employed density functional theory (DFT) calculations
• Conducted microkinetic analysis
• Modeled the catalyst as isolated Mn and Cu atoms
• Identified key reaction pathways for NH3-SCR
• Revealed distinct kinetic properties for the Mn-Cu dual-atom catalyst
• Demonstrated efficient ammonia oxidation at low temperatures