Abstract
The capability of extra-framework monoiron sites to adsorb up to three NO molecules has been proven by quantum chemical calculations. Spin states of iron-nitrosyl adsorption complexes formed in Fe-ZSM5 zeolites have been found. For an initial iron site with S = 2, successive adsorption of one, two and three NO molecules changes S to 3/2, 1 and 1/2, respectively. Thus, the electron paramagnetic resonance (EPR) S = 1/2 signal observed after NO adsorption on the Fe-ZSM5 catalyst may be assigned to the Fe2+(NO)3 species. Some peculiarities of the S = 1/2 EPR spectra obtained for iron-nitrosyl species in zeolites are discussed.
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