Ion-Exchanged Binuclear Ca2Ox Clusters, X = 1-4, as Active Sites of Selective Oxidation over MOR and FAU Zeolites Full article
Journal |
Journal of Computational Chemistry
ISSN: 0192-8651 , E-ISSN: 1096-987X |
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Output data | Year: 2010, Volume: 31, Number: 2, Pages: 421-430 Pages count : 10 DOI: 10.1002/jcc.21340 | ||||||
Tags | Alkaline earth cations, Carbon monoxide, Isolated cluster approach, Oxidation, Singlet dioxygen, Zeolite | ||||||
Authors |
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Affiliations |
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Funding (2)
1 | Wallonie-Bruxelles International | 2008/18342 |
2 | University of Namur | 2.4578.02 |
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 Si-O-Si 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)(nR) and Ca(2)O(3)(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.
Cite:
Larin A.V.
, Zhidomirov G.M.
, Trubnikov D.N.
, Vercauteren D.P.
Ion-Exchanged Binuclear Ca2Ox Clusters, X = 1-4, as Active Sites of Selective Oxidation over MOR and FAU Zeolites
Journal of Computational Chemistry. 2010. V.31. N2. P.421-430. DOI: 10.1002/jcc.21340 WOS Scopus РИНЦ
Ion-Exchanged Binuclear Ca2Ox Clusters, X = 1-4, as Active Sites of Selective Oxidation over MOR and FAU Zeolites
Journal of Computational Chemistry. 2010. V.31. N2. P.421-430. DOI: 10.1002/jcc.21340 WOS Scopus РИНЦ
Dates:
Submitted: | Oct 21, 2008 |
Accepted: | Apr 22, 2009 |
Published online: | Jun 4, 2009 |
Published print: | Jan 1, 2010 |
Identifiers:
Web of science | WOS:000273412900017 |
Scopus | 2-s2.0-76149087421 |
Elibrary | 15315076 |
Chemical Abstracts | 2009:1554834 |
Chemical Abstracts (print) | 152:221843 |
OpenAlex | W2155847778 |