The structural, electronic, vibrational, and topologic properties of a series of acid sites of zeolites were studied at different levels of ab initio molecular orbital theory. The zeolite acid sites were modeled by using the following molecular clusters: Ž . Ž . Ž . Ž . Ž . Ž . Ž . silanol H SiOH B
Periodic ab initio study of the oxidizing sites in Ti-containing zeolites
✍ Scribed by C. Zicovich-Wilson; R. Dovesi
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 870 KB
- Volume
- 119
- Category
- Article
- ISSN
- 1381-1169
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