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PARACAT
Published July 14, 2022 | Version V1
Dataset Open

The Structure of Monomeric Hydroxo-CuII Species in Cu-CHA. A Quantitative Assessment.

Creators

  • 1. Felix Bloch Institute for Solid State Physics, Universität Leipzig, Linnéstr. 5, 04103 Leipzig, Germany
  • 2. Dipartimento di Chimica, Università di Torino and NIS Centre, via P. Giuria 7, 10125, Torino, Italy
  • 3. Erlangen Center for Interface Research and Catalysis (ECRC), Egerlandstr. 3, 91058 Erlangen, Germany

Description

  • Data type: Experimental spectroscopic measurements, computer simulation and analysis
  • Files are with filename extensions: DSC, DAT, spc, par, m, f34, xyz, out, in
  • Information on origin of the data:
  • EPR spectroscopic measurements with filename extensions DSC, DTA, spc and par.
  • EPR spectroscopic simulation and analyses with filename extension m.
  • Periodic DFT computations with(out) filename extensions out and f34 in ASCII format.
  • Molecular cluster computations with filename extensions in and out in ASCII format.
  • Geometry information of cluster models is stored in xyz files in ASCII format.
  • X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker.
  • X-band Pulsed-EPR spectroscopic measurements were generated by ELEXYS 580 EPR spectrophotometer equipped with SHQ cavity and ER035 M NMR gaussmeter produced by Bruker.
  • Periodic DFT computations were generated using distributed parallel version of CRYSTAL17 code.
  • Molecular cluster computations were generated using the ORCA (v4.2.1 and v5.0.2) code.
  • If the dataset includes multiple files that relate to each other:
    • Files in PARACAT_WP3_20220713_01_CW folder includes X-band CW-EPR spectroscopic measurements; original data are in DTA/DSC and spc/par formats.
    • Files in PARACAT_WP3_20220713_02_HYSCORE folder includes HYSCORE spectroscopic measurements; original data are in DTA/DSC formats.
    • Files in PARACAT_WP3_20220713_03_ESE folder includes ESE spectroscopic measurements; original data are in DTA/DSC formats.
    • Files in PARACAT_WP3_20220713_04_MATLAB folder includes computer simulations/analyses of the EPR measurements; data are in m formats.
    • Files in PARACAT_WP3_20220713_05_MODELLING folder includes periodic and cluster quantum chemical computations inputs, outputs and geometries in ASCII format.
    • Information on:
      • specialized abbreviations: EPR – Electron Paramagnetic Resonance, CW – Continuous Wave EPR, ESE – Electron Spin Echo detected EPR, HYSCORE – HYperfine Sublevel CORrelation spectroscopy, DFT – Density Functional Theory, CCSD – Coupled Cluster Single Double, PBEXX – PBE functional with XX percentage of exact Hartree-Fock exchange, DSDBLYP – DSD-BLYP double-hybrid functional, B3LYP – B3LYP functional, DSDPBEP86 – DSD-PBEP86 double-hybrid functional, CuOH – CuOH species in Chabazite, zeolite topology, CuCHA_X – name of the Copper-exchanged Chabazite sample, supercell – indicates the supercell periodic model, O2act – activation of the Chabazite sample in O2 atmosphere.
      • definitions of variables: Magnetic field, Temperature.
      • units of measurement: Gauss (G), K, degree (°), milliTesla (mT), Hartree (Ha), cm-1 (ν), megahertz (MHz), nanometers (nm).
    • abbreviations: 8mr is the Cu docking sites; 4c and 3c are the different coordination geometry;  OHos and OHss indicate the orientation of –OH group (same side or opposite side with respect to the Al ion). all indicates the full periodic frequency calculation of the model. cluster indicates the geometry of the cluster model extracted from the relaxed periodic ones. Periodic DFT computations with filename extension .f34 include structural/symmetry information of optimized structure. Periodic DFT computations without extension contain the input commands. Molecular cluster computations with filename extension .in/.out/.xyz are inputs, outputs, and structure of cluster models.

Notes

 Periodic DFT output files (.out) and molecular cluster geometry information (.xyz) data can be also visualized with Moldraw. The software is freely available at the link https://www.moldraw.unito.it/userfiles/download_vero.htm.  Files with extension .m are Matlab input files. Matlab license can be acquired at the link https://it.mathworks.com/downloads/web_downloads/

Files

The Structure of Monomeric Hydroxo−CuII Species in Cu-CHA. A Quantitative Assessment_Repository.zip

Files (2.8 MB)

Additional details

Related works

Is supplement to
Journal article: 10.1021/jacs.2c06037 (DOI)

Funding

PARACAT – Paramagnetic Species in Catalysis Research. A Unified Approach Towards Heterogeneous, Homogeneous and Enzyme Catalysis 813209
European Commission