Abstract
Electron spin resonance and hyperfine sublevel correlation (HYSCORE) spectroscopy at X- and Q-band frequencies have been employed, in conjunction with DFT modeling, to determine the location of V(IV) ions in AlPO-5 zeotype materials. Two EPR-active species are detected, whose spin Hamiltonian parameters are in accord with vanadyl ions (VO2+) experiencing slightly different local environments. Interactions of the unpaired electrons of the paramagnetic VO2+ species with all relevant nuclei (1H, 31P, 27Al, and 51V) could be resolved, allowing for the first detailed structural analysis of the VO2+ paramagnetic ions in AlPO materials. Dehydration treatments indicate that the observed 1H hyperfine couplings stem from structural protons in the first coordination sphere of the VO2+ species, strongly pointing to charge compensating mechanisms associated with isomorphous framework substitution at Al3+ sites, in good agreement with the large 31P hyperfine couplings. Detection of fairly large 27Al couplings point to ...
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