Structure and Dynamics of a Brønsted Acid Site in a Zeolite: An ab Initio Study of Hydrogen Sodalite
✍ Scribed by Fois, Ettore; Gamba, Aldo; Tabacchi, Gloria
- Book ID
- 126834074
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 105 KB
- Volume
- 102
- Category
- Article
- ISSN
- 0022-3654
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A new structure for the surface complex of water on bridged hydroxyl sites is proposed which is stabilized by two hydrogen bonds. The energy for the formation of a surface hydronium ion is estimated to be 0.5f 20 kJ/mol. Tbis conclusion is based on quantum-chemical ab initio SCF calculations (DZP ba
Complete geometry optimizations were performed on the equilibrium structure (C,) of the H$iOH-AI (OH )r0SiH3 model of bridged hydroxyls in zeolites as well as on the transition structure (C,,) for moving the proton within this model from one SiOAl site to the other. The calculations (DZP basis set,