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Nest Defect as the Site of Stabilization of Transition Element Ions Implanted in High-Silica Zeolites. Cluster Calculation of Fe(II) and Fe(III) Ions Entrapped by the Zeolite Matrix

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Abstract

Cluster calculations of the structure of the nest defect in zeolites were carried out by the density functional theory (DFT) method. The hydroxyl groups of the defect form an ordered structure stabilized by hydrogen bonds. Immobilization of Fe(II) and Fe(III) ions by the nest defect from iron chlorides is discussed for the two limiting cases of “rigid” and “labile” lattices, and the resulting structures are compared. The implanted Fe(II) and Fe(III) ions are considered as the precursors of the selective oxidation centers formed by N2O decomposition; the difference between the stabilization energies of oxygen on these centers is evaluated.

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Authors and Affiliations

  1. G. K. Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk

    S. F. Ruzankin, I. V. Shveigert & G. M. Zhidomirov

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  1. S. F. Ruzankin
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  2. I. V. Shveigert
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  3. G. M. Zhidomirov
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Ruzankin, S.F., Shveigert, I.V. & Zhidomirov, G.M. Nest Defect as the Site of Stabilization of Transition Element Ions Implanted in High-Silica Zeolites. Cluster Calculation of Fe(II) and Fe(III) Ions Entrapped by the Zeolite Matrix. Journal of Structural Chemistry 43, 229–233 (2002). https://doi.org/10.1023/A:1019636104801

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  • DOI: https://doi.org/10.1023/A:1019636104801

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