Assessing the Influence of Zeolite Composition on Oxygen-Bridged Diamino Dicopper(II) Complexes in Cu-CHA DeNOx Catalysts by Machine Learning-Assisted X‑ray Absorption Spectroscopy

Data type: Experimental spectroscopic measurements and related elaboration from Figures 1-4 of the corresponding article

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Information on origin of the data:

In situ XANES and EXAFS data were collected at the BM23 beamline of the European Synchrotron Radiation Facility (ESRF, Grenoble, France) in a Microtomo reactor cell; measured Cu-CHA samples are indicated in the following with “Cu/Al”-“Si/Al” labels

fig_01_XANES: Normalized Cu K-edge XANES for Cu-CHA samples 0.1-5; 0.5-15; 0.6-29, collected at 200 °C after pretreatment in O2, reduction in NO+NH3 and subsequent oxidation in O2.

fig_02_Conversion: NOx conversion in the 150−500 °C temperature range for Cu-CHA samples 0.1-5, 0.5-15, 0.6-29; TOF at 200 °C versus fraction of Cu(I) from XANES LCF after oxidation and fraction of Cu(I) from XANES LCF after oxidation versus Cu density for the same catalysts.

fig_03_EXAFS_FT_WT: Magnitude of experimental EXAFS spectra, obtained by Fourier transforming k2χ(k) spectra in the 2.4−12.0 Å−1 range for Cu-CHA samples 0.1-5, 0.5-15, 0.6-29 after reduction in NO+NH3 and subsequent oxidation in O2; corresponding EXAFS WT maps magnified in high-R range (2-4 Å), obtained using a Morlet WT with parameters (σ=1, η=7).

fig_04_EXAFS_MLfit: Magnitude of experimental and best fit EXAFS spectra, obtained by Fourier transforming k2χ(k) spectra in the 2.4−12.0 Å−1 range for Cu-CHA samples 0.1-5, 0.5-15, 0.6-29 after oxidation in O2. Scaled components 1 ([CuI(NH3)2]+), 2 and 3 (planar and bent μ-η2,η2-peroxo diamino dicopper(II)) isolated by ML-assisted EXAFS fitting are also reported, vertically translated.

Information on:

specialized abbreviations: CHA– chabazite; XANES– X-ray absorption near edge structure, EXAFS – Extended X-ray absorption fine structure; LCF – Linear Combination Fit; FT: Fourier Transform; WT – Wavelet Transform; ML – Machine Learning; TOF – Turn Over Frequency;