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 Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2002, Volume: 43, Number: 2, Pages: 229-233 Pages count : 5 DOI: 10.1023/A:1019636104801 | ||
Tags | Oxidation; Oxygen; Hydrogen; Iron; Chloride | ||
Authors |
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Affiliations |
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Funding (3)
1 | Russian Foundation for Basic Research | 00-15-97441 |
2 | Civilian Research and Development Foundation | REC-008 |
3 | International Association for the Promotion of Co-operation with Scientists from the New Independent States of the Former Soviet Union | IR-97-1071 |
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.
Cite:
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. 2002. V.43. N2. P.229-233. DOI: 10.1023/A:1019636104801 WOS Scopus РИНЦ
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. 2002. V.43. N2. P.229-233. DOI: 10.1023/A:1019636104801 WOS Scopus РИНЦ
Original:
Рузанкин С.Ф.
, Швейгерт И.В.
, Жидомиров Г.М.
Гнездовой дефект как место стабилизации имплантированных в высококремнеземистые цеолиты ионов переходных элементов. Кластерный расчет ионов Fe(II) и Fe(III), захваченных в цеолитную матрицу
Журнал структурной химии. 2002. Т.43. №2. С.250-254. РИНЦ
Гнездовой дефект как место стабилизации имплантированных в высококремнеземистые цеолиты ионов переходных элементов. Кластерный расчет ионов Fe(II) и Fe(III), захваченных в цеолитную матрицу
Журнал структурной химии. 2002. Т.43. №2. С.250-254. РИНЦ
Dates:
Submitted: | Aug 28, 2001 |
Published print: | Mar 1, 2002 |
Identifiers:
Web of science | WOS:000177847000007 |
Scopus | 2-s2.0-0036340882 |
Elibrary | 13401688 |
Chemical Abstracts | 2002:584041 |
Chemical Abstracts (print) | 137:206877 |
OpenAlex | W125485194 |