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- W2003914981 abstract "Abstract Using ab initio DFT periodic and molecular cluster models, we investigate transformations of Br⊘nsted acid sites (Al substitutionals compensated by H) in aluminium silicates upon steaming and calcination, possibly assisted by gamma-irradiation. These treatments can result in formation of (i) hydroxyl nest (hydrogarnet) defects; (ii) oxygen vacancies coupled with Al impurities; or (iii) over-coordinated Al substitutionals. We concentrate on process (ii) which involves either spin or charge separation at the defect site. For zeolites with high Si/Al ratios, we show that two paramagnetic centres are formed preferentially: an electron bound to Si adjacent to the O vacancy site, the E' centre (trigonal Si+ being a counterpart), and an electron hole localised on oxygens at the dehydrogenated Br⊘nsted site (the V1.2, or X1.2 centre). Energetics, geometries and electron and hole distributions are calculated." @default.
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- W2003914981 date "1999-11-01" @default.
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- W2003914981 title "A model for the formation of point defects in zeolites" @default.
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- W2003914981 doi "https://doi.org/10.1080/10420159908245961" @default.
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