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In this study, the coordination sphere of copper in Cu–SSZ-13 as a catalyst for the selective catalytic reduction of NOx by ammonia is analyzed as a function of environmental parameters: temperature, partial pressure of water P(H2O), and partial pressure of ammonia P(NH3). By periodic density functional theory calculations, we obtain stability domains for variable loadings of water and ammonia (nH2O + mNH3 with (m + n ≤ 6)) close to CuII ions, which are located at 6-membered ring (6MR) or 8-membered ring (8MR) of the zeolitic structure. Ab initio calculations and thermodynamic investigations were performed to build phase diagrams, with vibrational analysis, so as to provide Gibbs free energy, G, values. Copper located in the 8MR appears to be more reactive toward H2O and NH3 adsorption than the one in the 6MR because of a lower coordination number of copper at 8MR in the absence of adsorbates. Depending on the operating conditions, structures containing adsorbed water and ammonia as ligands at the metal s...

Copper Coordination to Water and Ammonia in CuII-Exchanged SSZ-13: Atomistic Insights from DFT Calculations and in Situ XAS Experiments

Copper Coordination to Water and Ammonia in Cu^II-Exchanged SSZ-13: Atomistic Insights from DFT Calculations and in Situ XAS Experiments