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 (Q6723574)

Data type: Experimental spectroscopic measurements and related elaboration from Figures 1-4 of the corresponding article Files are with filename extensions: txt 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 150500 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 k2(k) spectra in the 2.412.0 Å1 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 (=1, =7). fig_04_EXAFS_MLfit: Magnitude of experimental and best fit EXAFS spectra, obtained by Fourier transforming k2(k) spectra in the 2.412.0 Å1 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 -2,2-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;