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


ABSTRACT: 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.

SUBMITTER: Liao YK 

PROVIDER: S-EPMC8162410 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature

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

Liao Yu-Kai YK   Bruzzese Paolo Cleto PC   Hartmann Martin M   Pöppl Andreas A   Chiesa Mario M  

The journal of physical chemistry. C, Nanomaterials and interfaces 20210407 15


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 Cr<sup>5+</sup>ions in SAPO-5 zeotype materials. The interaction of the unpaired electron of the paramagnetic Cr<sup>5+</sup> species with <sup>27</sup>Al could be resolved, allowing for the first detailed structural analysis of Cr<sup>5+</sup> paramagnetic ions in SAPO materials.  ...[more]

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