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PARACAT
Published April 21, 2021 | Version v1
Dataset Open

Chromium Environment within Cr-Doped Silico-Aluminophosphate Molecular Sieves from Spin Density Studies

Creators

  • 1. Department of Chemistry, NIS Centre and INSTM, University of Turin, Italy Felix-Bloch Institute for Solid State Physics, University of Leipzig, Germany
  • 2. Felix-Bloch Institute for Solid State Physics, University of Leipzig, Germany Department of Chemistry, NIS Centre and INSTM, University of Turin, Italy
  • 3. Erlangen Center for Interface Research and Catalysis (ECRC), Germany
  • 4. Felix-Bloch Institute for Solid State Physics, University of Leipzig, Germany
  • 5. Department of Chemistry, NIS Centre and INSTM, University of Turin, Italy

Description

  • Data type: Experimental spectroscopic measurements, Computer Simulation and Analysis
  • Files are with filename extensions: DSC, DTA, xrdml, ASC, m, out, xyz, and f34.
  • Information on origin of the data:
    • EPR spectroscopic measurements with filename extensions DSC and DTA
    • EPR spectroscopic simulation and analyses with filename extension m
    • XRD measurements with filename extensions xrdml or ASC
    • Periodic DFT computations with(out) filename extensions out and f34 in ASCII format
    • Molecular cluster DFT computations with filename extensions in and out in ASCII form
      • X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker.
      • Q-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 DFT computations were generated using the ORCA (v4.2.1) code.
  • Files in PARACAT_WP4_20210415_01_CW folder includes X-band CW-EPR spectroscopic measurements and computer simulations/analyses, original data are in DTA/DSC formats; files in m format were used to process the data of the same name.
  • Files in PARACAT_WP4_20210415_02_Pulse folder includes Q-band Pulsed-EPR spectroscopic measurements and computer simulations/analyses, original data are in DTA/DSC formats; files in m format were used to process the data of the same name.
  • Files in PARACAT_WP4_20210415_03_XRD folder includes XRD measurement, original data is in .xrdml format. The pattern was saved as ASCII file in .ASC format.
  • Files in PARACAT_WP4_20210415_04_CRYSTAL folder includes periodic DFT computation inputs and outputs in ASCII format
  • Files in PARACAT_WP4_20210415_05_ORCA folder includes molecular cluster DFT computation inputs and outputs in ASCII format
  • specialized abbreviations: EPR – Electron Paramagnetic Resonance, CW – Continuous Wave EPR, ESE – Electron Spin Echo detected EPR, HYSCORE – HYperfine Sublevel CORrelation spectroscopy, XRD – X-Ray Diffraction, DFT – Density Functional Theory
  • definitions of variables: Magnetic field, Temperature, 2θ
  • units of measurement: Gauss (G), K, degree (°)
  • Abbreviations: X/Q are data relate to EPR spectra measured at X-band (9.5 GHz) or Q-band (33.8 GHz) microwave frequency.
  • Abbreviations: As/Cal/CrV are CW-EPR spectra of as-synthesized, calcined sample, calcined sample focus on CrV field range.
  • Abbreviations: ESE/4p/6p are data relate to pulse EPR of ESE, 4-pulse HYSCORE, and 6-pulse HYSCORE measurements on the calcined sample.
  • Abbreviations: numbers N in the pulse EPR data are related to the interpulse delay τ used in the measurements.
  • Abbreviations: Sim are relate to the computer simulations of the EPR spectra
  • Abbreviations: XRDCal are XRD data on calcined sample
  • Abbreviations: NS/FS/SS are data relate to DFT computation of Si distribution models: Near-Si pair, Far-Si pair, and Split-Si pair. Periodic DFT computations with filename extension .f34 include structural/symmetry information of optimized structure. Molecular cluster DFT computations with filename extension .in/.out/.xyz are inputs, outputs, and structure of cluster models.
  • Abbreviations: GM are inputs (without filename extension) and outputs (.out) related to periodic DFT computations involving geometric optimization
  • Abbreviations: AlWF are inputs (without filename extension) and outputs (.out) related to periodic DFT computations involve computing Al periodic wave-function for further hyperfine coupling computations.
  • Abbreviations: AlHF are inputs (without filename extension) and outputs (.out) relate to periodic DFT computations involve computing Al hyperfine couplings.

Files

PARACAT_WP4_20210415.zip

Files (3.3 MB)

Name Size Download all
md5:76793f23070e1d53331f059a6e917fd7
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Additional details

Related works

Is supplement to
Journal article: 10.1021/acs.jpcc.0c09484 (DOI)

Funding

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