Abstract
Hydrogen abstraction reactions of the ferryl [FeO]2+ moiety are investigated theoretically using a simple molecular model (OH)2FeO by DFT methods. Obtained thermochemical and structural data are compared with high-level electron-correlated methods: CCSD(T), BD and MCQDPT2. Two bonding patterns are observed: triple oxo-iron bond Fe+≡O+ and single FeO bond with radical oxygen. Predicted thermochemistry and reactivity with H2 and CH4 molecules for the later one fits well with available experimental data on the N2O+FeZSM5 catalytic system.
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