Premium
Ion‐exchanged binuclear Ca 2 O X clusters, X = 1–4, as active sites of selective oxidation over MOR and FAU zeolites
Author(s) -
Larin A. V.,
Zhidomirov G. M.,
Trubnikov D. N.,
Vercauteren D. P.
Publication year - 2009
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21340
Subject(s) - faujasite , chemistry , cluster (spacecraft) , zeolite , oxide , crystallography , cationic polymerization , mordenite , moiety , ion , stereochemistry , catalysis , polymer chemistry , organic chemistry , computer science , programming language
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