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- W2109607590 abstract "Density functional theory has been used to study isomorphous substitution of Fe and B for Si in orthorhombic MFI type zeolite ZSM-5. Calculations were performed on monomer [T(OH)4], dimer [(OH)3SiOT(OH)3] and pentamer T(OSiO3H3)4 cluster models where T Fe or B. It has been experimentally observed that Brønsted acidity of substituted ZSM-5 increases in the order B-ZSM5 « Fe-ZSM-5 « Al-ZSM-5. Although change in acidic properties with substitution is known, the position of framework substitution with Fe and B in ZSM-5 has not yet been established. In the present work, we have done detailed density functional calculations to find out the site of framework substitution with Fe and B in ZSM-5. We have observed that the calculated properties display a substantial size dependence on the size of the model. Our calculations suggest that the preferable siting for Fe is 3 and 11 and for B it is 2 and 12 in ZSM-5 zeolite framework." @default.
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- W2109607590 date "1997-05-01" @default.
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- W2109607590 title "Fe and B substitution in ZSM-5 zeolites: A quantum-mechanical study" @default.
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- W2109607590 doi "https://doi.org/10.1016/s1381-1169(96)00468-2" @default.
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