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 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.
authors.affiliation: Department of Chemistry, MSU, GSP-2, Moscow 119992, Russia. nasgo@yandex.ru
authors.forename: A V
authors.initials: AV
authors.lastname: Larin
authors.forename: G M
authors.initials: GM
authors.lastname: Zhidomirov
authors.forename: D N
authors.initials: DN
authors.lastname: Trubnikov
authors.forename: D P
authors.initials: DP
authors.lastname: Vercauteren