Chabazite supported Cu (Cu-CHA) is the most promising catalyst for implementing a NH3/urea-based Selective Catalytic Reduction (SCR) system for lean-burn engine exhaust aftertreatment. Cu-CHA plays a critical role in removing hazardous NOx gases to help automobile manufactures meet stringent emission regulations globally. Whereas in-depth spectroscopic and other studies have attempted to identify key features of the catalytic cycle previously, a deeper understanding of the SCR mechanism amenable for a systematic improvement of the catalyst performance continues to be elusive. To establish a more rational approach to catalyst optimization and identify chemically sound design principles based on the thermodynamics and kinetics of the key steps of the underlying NOx-transformations we developed a quantum mechanical (DFT) model and benchmarked it to match vibrational data from DRIFTs, resulting in plausible assignments of each observable intermediate to specific oxidation states of Cu and NO-binding properties.

DFT modeling of SCR catalyst Cu-CHA

251st National Meeting (2016)

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