Open AccessChromium Environment within Cr-Doped Silico-Aluminophosphate Molecular Sieves from Spin Density Studies
Author(s) -
YuKai Liao,
Paolo Cleto Bruzzese,
Martin Hartmann,
Andreas Pöppl,
Mario Chiesa
Publication year - 2021
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/acs.jpcc.0c09484
Subject(s) - electron paramagnetic resonance , hyperfine structure , paramagnetism , density functional theory , unpaired electron , ion , molecular sieve , chromium , materials science , doping , crystallography , chemistry , chemical physics , nuclear magnetic resonance , computational chemistry , condensed matter physics , physics , atomic physics , organic chemistry , metallurgy , optoelectronics , adsorption
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 5+ ions in SAPO-5 zeotype materials. The interaction of the unpaired electron of the paramagnetic Cr 5+ species with 27 Al could be resolved, allowing for the first detailed structural analysis of Cr 5+ 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 Cr 5+ species isomorphously substituted in the framework at P 5+ sites.
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