Theoretical Studies of Bronsted Acidity in Zeolites

  • Vetrivel R
  • Catlow C
  • Colbourn E
 et al. 
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Abstract

A quantum chemical cluster (QCC) is treated explicitly by an ab initio technique, and is embedded in a point charge cluster (PCC). The latter is chosen to represent the long-range electrostatic terms in the zeolite lattice. Calculations have been carried out on a series of zeolite clusters namely, Zeolite-A(LTA), ZSM-11(MEL), ZSM-5(MFI), Offretite(OFF), Mordenite(MOR), Faujasite(FAU) and Zeolite-L(LTL). The predicted acidic properties of these zeolites, the effect of the substitution of silicon by aluminium or boron and the values of the vibrational frequency are reported and compared with experimental data. © 1989 Elsevier Science & Technology

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Authors

  • R. Vetrivel

  • C. R.A. Catlow

  • E. A. Colbourn

  • M. Leslie

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