Name
Title | ||
|---|---|---|
Ion-exchanged binuclear Ca2OX clusters, X = 1-4, as active sites of selective oxidation over MOR and FAU zeolites. |
Abstract | ||
|---|---|---|
A new series of calcium oxide clusters Ca2OX (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 Si-O-Si moiety in FAU. Structural similarities between the Ca2OX(8R) and Ca2OX(6R+4R) moieties are considered up to X = 4. High oxidation possibilities of the Ca2O2(nR) and Ca2O3(nR) 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. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 31: 421-430, 2010 |
Year | DOI | Venue |
|---|---|---|
2010 | 10.1002/jcc.21340 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
zeolite,oxidation,isolated cluster approach,alkaline earth cations,singlet dioxygen,carbon monoxide | Mordenite,Cluster (physics),Crystallography,Oxide,Moiety,Inorganic chemistry,Zeolite,Computational chemistry,Chemistry,Faujasite,Cationic polymerization,Carbon monoxide | Journal |
Volume | Issue | ISSN |
31 | 2 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 0 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Alexander V. Larin | 1 | 6 | 2.88 |
| G.M. Zhidomirov | 2 | 0 | 0.68 |
| D. N. Trubnikov | 3 | 3 | 1.33 |
| Daniel P Vercauteren | 4 | 15 | 6.86 |