27Al quadrupole interaction in zeolites
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Hubert Koller; Eric L. Meijer; Rutger A. van Santen
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Article
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1997
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Elsevier Science
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English
β 937 KB
The electric field gradient (EFG) has been calculated in zeolite clusters at the aluminium site surrounded by four SiO, tetrahedra. Density functional theory (DFT) with the 6-31G \* \* basis set has been employed. Formation of a Bronsted acid site by protonation of one oxygen atom of the AlO, tetrah