Ion-exchanged binuclear Ca2OX clusters, X = 1–4, as active sites of selective oxidation over MOR and FAU zeolites
✍ Scribed by A. V. Larin; G. M. Zhidomirov; D. N. Trubnikov; D. P. Vercauteren
- Book ID
- 102305653
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 384 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
A new series of calcium oxide clusters Ca~2~O~X~ (X = 1–4) at cationic positions of mordenite (MOR) and faujasite (FAU) is studied via the isolated cluster approach. Active oxide framework fragments are represented via 8‐membered window (8R) in MOR, and two 6R and 4R windows (6R+4R) possessing one common SiOSi moiety in FAU. Structural similarities between the Ca~2~O~X~(8R) and Ca~2~O~X~(6R+4R) moieties are considered up to X = 4. High oxidation possibilities of the Ca~2~O~2~(__n__R) and Ca~2~O~3~(__n__R) systems are demonstrated relative to CO, whose oxidation over the Ca‐exchanged zeolite forms is well studied experimentally. Relevance of the oxide cluster models with respect to trapping and desorption of singlet dioxygen is discussed. © 2009 Wiley Periodicals, Inc. J Comput Chem 2010