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- W1482315689 abstract "We report computational studies of various cationic Zn-containing species in pores of ZSM-5 zeolite. The calculations were performed at the gradient-corrected density functional level employing both isolated and embedded quantum clusters for modeling the zeolite framework. We studied zinc species in two models M5 and M7, comprising one and two coupled 5-membered rings with two Al centers. Our results suggest that ZnOH+ species can be transformed into Zh(H2O)2+ complexes when a bridging OH group is available nearby in the zeolite framework. The desorption energy of H2O molecules from the later complexes is rather high, 184 (M5) and 130 (M7) kJ/mol. Zn-containing species at the smaller zeolite ring are further stabilized by additional OH− or H2O ligands. We found the formation of ZnOZn2+ species energetically unfavorable." @default.
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- W1482315689 date "2005-01-01" @default.
- W1482315689 modified "2023-09-26" @default.
- W1482315689 title "Theoretical investigation of Zn-containing species in pores of ZSM-5 zeolites" @default.
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- W1482315689 doi "https://doi.org/10.1016/s0167-2991(05)80389-1" @default.
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