The siting of B, Al, Ga or Zn and bridging OH groups in the framework of mordenite was studied by ab initio Hartree-Fock MO methods. The basis set effect on the calculation results was investigated in details. It was shown that heteroatoms including B, Al, Ga and Zn prefer the same T sites, T 3 and
Siting of AI and bridging hydroxyl groups in ZSM-5: A computer simulation study
✍ Scribed by Klaus-Peter Schröder; Joachim Sauer; Maurice Leslie; C. Richard; A. Catlow
- Book ID
- 107894491
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 326 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0144-2449
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📜 SIMILAR VOLUMES
HZSM-5 zeolites and H mordenite were studied using diffuse reflectance i.r. spectroscopy in the region of stretching vibrations of hydroxyls. A new type of acidic OH groups was detected that represents a bridged hydroxyl forming a strained intramolecular hydrogen bond with a neighboring oxygen atom.
The structure and properties of the four possible bridging hydroxyl groups in silicon-rich H-faujasite (zcolite Y ) are studied by lattice-energy minimization carried out within the classical shell model. The most likely proton-accepting sites are the 0 1 and 03 oxygens. Their hydroxyl stretching fr