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Is [FeO]2+ the Active Center Also in Iron Containing Zeolites? A Density Functional Theory Study of Methane Hydroxylation Catalysis by Fe-ZSM-5 Zeolite

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journal contribution
posted on 19.04.2010, 00:00 authored by Angela Rosa, Giampaolo Ricciardi, Evert Jan Baerends
Arguments are put forward that the active α-oxygen site in the Fe-ZSM-5 catalyst consists of the FeO2+ moiety. It is demonstrated that this zeolite site for FeO2+ indeed obeys the design principles for high reactivity of the FeO2+ moiety proposed earlier: a ligand environment consisting of weak equatorial donors (rather oxygen based than nitrogen based) and very weak or absent trans axial donor. The α-oxygen site would then owe its high reactivity to the same electronic structure features that lends FeO2+ its high activity in biological systems, as well as in the classical Fenton chemistry.