Water Inhibition in NH₃-SCR over Cu-CHA: Insights from Experiments and DFT-Based Kinetics!
In our latest study, we explored how high partial pressures of H₂O inhibit NH₃-SCR over Cu-CHA, using a combination of flow-reactor experiments and density functional theory (DFT)-based microkinetic modeling.
Our findings show that as water vapor concentration increases, the reaction exhibits a strongly negative order with respect to H₂O. The microkinetic model reveals that water molecules compete with NO for adsorption sites, thereby suppressing the NO reduction reaction.
These insights highlight the critical role of H₂O in SCR reaction environments and offer a deeper mechanistic understanding that can guide catalyst optimization for improved durability and performance under real operating conditions.
Authors:
Shivangi Singh, Yingxin Feng, Ton Janssens & Henrik Grönbeck
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➡️ The article is available here https://www.sciencedirect.com/science/article/pii/S0021951725001368
