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

• Main Authors: Liao, Yu-Kai, Bruzzese, Paolo Cleto, Hartmann, Martin, Pöppl, Andreas, Chiesa, Mario
• Format: Dataset
• Language: English
• Published: Zenodo 2021
• Subjects: Aluminophosphate, Catalysis, DFT, EPR, Hyperfine Interaction, Transition Metal Ions; Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.4706790; https://zenodo.org/record/4706790

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.