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• W2040287411 abstract "The geometry and binding characteristic of Mo-oxo species anchored in the channels of H-ZSM5 zeolites were investigated by the density functional theory (DFT) method. The structures of the (MoO2)(2+) monomer and the (Mo2O5)(2+) dimer were optimized based on the 6T cluster model. The calculations revealed that the (Mo2O5)(2+) dimer preferred to form at the next-next-near-Deighbor-positioned Bronsted acid sites. The calculated Raman vibrational frequencies are in good agreement with the experimental result. The binding characteristics and electronic configurations of the (MoO2)(2+) monomer and the (Mo2O5)(2+) dimer were examined by using natural bond orbital (NBO) analysis. The HOMO (highest occupied molecular orbital) in (Mo2O5)(2+)/ZSM5 is related to the p orbital of the framework oxygen, whereas the LUMO (lowest unoccupied molecular orbital))21 is assigned to the antibonded pi orbital of the Mo O triple bond. The reactivity of the (Mo2O5 dimer toward methane C-H bond dissociation was examined, and the transition state was determined with an activation energy of 63.5 kcal/mol." @default.
• W2040287411 created "2016-06-24" @default.
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• W2040287411 date "2007-01-11" @default.
• W2040287411 modified "2023-09-27" @default.
• W2040287411 title "The Structure, Stability, and Reactivity of Mo-oxo Species in H-ZSM5 Zeolites: Density Functional Theory Study" @default.
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• W2040287411 doi "https://doi.org/10.1021/jp0640934" @default.
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