PARACAT
Published March 13, 2023 | Version 1
Dataset Open

17O hyperfine spectroscopy in surface chemistry and catalysis

Creators

  • 1. Department of Chemistry, NIS Centre and INSTM, University of Turin, Italy
  • 2. Felix Bloch Institute for Solid State Physics, Universität Leipzig, Linnéstr. 5, 04103 Leipzig, Germany

Description

  • Data type: Experimental spectroscopic measurements, Computer Simulation and Analysis
  • Files are with filename extensions: DSC, DTA, m, opj, out, 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
    • cwEPR spectroscopic spectra with simulations with filename extension opj
    • 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 format
  • Are the data generated (e.g. by a machine) or collected (e.g. by means of a survey)?
    • 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 (v5.0.2) code.
  • If the dataset includes multiple files that relate to each other:
    • Files in PARACAT_WP4_20230309_01_ORCA folder includes molecular cluster DFT computation inputs and outputs in ASCII format.
    • Files in PARACAT_WP4_20230309_02_CRYSTAL folder includes periodic DFT computation inputs and outputs in ASCII format.
    • Files in PARACAT_WP4_20230309_03_CW folder includes CW-EPR spectroscopic measurements and computer simulations/analyses, original data are in DTA/DSC formats; simulations in m format; and results plotted in opj format.
    • Files in PARACAT_WP4_20230309_04_Pulse folder includes subfolders of VO/ZSM-5 and Zn/ZSM-5 that contain 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.
  • Information on:
    • specialized abbreviations: EPR – Electron Paramagnetic Resonance, CW – Continuous Wave EPR, HYSCORE – HYperfine Sublevel CORrelation spectroscopy, ENDOR – Electron Nuclear DOuble Resonance, DFT – Density Functional Theory
    • definitions of variables: Magnetic field, Temperature
    • units of measurement: Gauss (G), K

Notes

 The DSC/DTA files can be opened on proprietary EPR softwares from Bruker or MatLab (version R2022a used by the authors) with EasySpin toolbox (version 6.0.0-dev.48 used by the authors)  The simulation/analysis of EPR measurements can be opened and run on MatLab (version R2020a used by the authors) with EasySpin toolbox (version 6.0.0-dev.48 used by the authors)  All the other files are in ASCII format and can be open with any text editing software. Input files of periodic and molecular cluster DFT computations run on CRYSTAL and ORCA. 1. MatLab can be purchased/downloaded from: https://www.mathworks.com/products/matlab.html 2. EasySpin toolbox can be downloaded from: https://easyspin.org/ 3. CRYSTAL can be purchased/download from: https://www.crystal.unito.it/how-to-get-a-copy.php 4. ORCA can be downloaded from https://orcaforum.kofo.mpg.de/app.php/portal 5. Origin/OriginPro/Origin Viewer can be purchased/downloaded from: https://www.originlab.com/

Files

Zenodo_PARACAT_WP4_20230309.zip

Files (6.9 MB)

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md5:87e45102bea5e8ab10eb8a275f10f669
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Additional details

Related works

Is supplement to
Journal article: 10.1016/j.jmro.2023.100101 (DOI)

Funding

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