Published April 21, 2021
| Version V1 (ASAP)
Journal article
Open
Chromium Environment within Cr-Doped Silico-Aluminophosphate Molecular Sieves from Spin Density Studies
Authors/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
Open access version at the publisher
Notes
X-/Q-band electron paramagnetic resonance (EPR) and hyperfine sublevel correlation (HYSCORE) spectroscopies have been employed, in conjunction with density functional theory (DFT) modeling, to determine the location of Cr5+ions in SAPO-5 zeotype materials. The interaction of the unpaired electron of the paramagnetic Cr5+ species with 27Al could be resolved, allowing for the first detailed structural analysis of Cr5+ paramagnetic ions in SAPO materials. The interpretation of the experimental results is corroborated by DFT modeling, which affords a microscopic description of the system investigated. The EPR-active species is found to be consistent with isolated Cr5+ species isomorphously substituted in the framework at P5+ sites.
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acs.jpcc.0c09484_2021.pdf
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Related works
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- Dataset: 10.5281/zenodo.4706791 (DOI)