Published February 3, 2023 | Version v1
Journal article Open

Supporting Information for Influence of Framework Al Density in Chabazite Zeolites on Copper Ion Mobility and Reactivity During NOx Selective Catalytic Reduction with NH3

Creators

  • 1. Charles D. Davidson School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, IN 47907, USA
  • 2. Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556, USA
  • 3. Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, IN 46556, USA

Description

Supporting Information for Influence of Framework Al Density in Chabazite Zeolites on Copper Ion Mobility and  Reactivity During NOx Selective Catalytic Reduction with NH3.

Contains:

  • Python scripts for computing oxidizable Cu(I) fraction by titrating Cu(I) pairs separated by 'y' 8-MR windows in Figure 4.
  • Python scripts and representative initial/final configurations for Monte Carlo simulations in Figure S4.
  • VESTA files for images in Figure S5.
  • Python scripts for computing fraction of Cu(I) co-caged with 'x' NH4 in Figure S8.

 

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