Computational Differentiation of Broensted Acidity Induced by Alkaline Earth or Rare Earth Cations in Zeolites Научная публикация
Журнал |
Inorganic Chemistry
ISSN: 0020-1669 , E-ISSN: 1520-510X |
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Вых. Данные | Год: 2012, Том: 51, Номер: 22, Страницы: 12165-12175 Страниц : 11 DOI: 10.1021/ic301279v | ||||
Ключевые слова | SOLID-STATE NMR; GENERALIZED GRADIENT APPROXIMATION; ATOMIC BASIS-SETS; SELECTIVE OXIDATION; ELECTRIC-FIELD; HYDROXYL-GROUPS; CO ADSORPTION; ACTIVE-SITES; Y ZEOLITE; SPECTROSCOPY | ||||
Авторы |
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Организации |
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Информация о финансировании (2)
1 | Российский фонд фундаментальных исследований | 12-03-00749 |
2 | Fund for Scientific Research | 2.4.617.07.F |
Реферат:
For bi- and trivalent Me(q+) (Me = metal) cations of alkaline earth (AE) and rare earth (RE) metals, respectively, the formation of the nonacid MeOH((q-1)+) species and acid H-Ozeo group, where Ozeo is the framework atom, from water adsorbed at the multivalent Me(q+)(H2O) cation in cationic form zeolites was checked at both isolated cluster (8R or 6R + 4R) and periodic (the mordenite framework) levels. Both approaches demonstrate qualitative differences for the stability of the dissociated water between the two classes of industrial cationic forms if two Al atoms are closely located. The RE forms split water while the AE ones do not, that can be a basis of different proton transfer in the RE zeolites (thermodynamic control) than in the AE forms (kinetic control). The cluster models allow quantitatively explaining nearly equal intensities IHF ∼ ILF of the high frequency (HF) and low frequency (LF) OH vibrations in the RE forms and lowered IHF ≪ ILF in the AE forms, where HF bands are assigned to the Me-OH groups in the RE and AE forms, respectively, while LF bands are assigned to the Si-O(H)-Al groups. The role of electrostatic terms for water dissociation in the RE and AE forms is discussed.
Библиографическая ссылка:
Rybakov A.A.
, Larin A.V.
, Zhidomirov G.M.
Computational Differentiation of Broensted Acidity Induced by Alkaline Earth or Rare Earth Cations in Zeolites
Inorganic Chemistry. 2012. V.51. N22. P.12165-12175. DOI: 10.1021/ic301279v WOS Scopus РИНЦ
Computational Differentiation of Broensted Acidity Induced by Alkaline Earth or Rare Earth Cations in Zeolites
Inorganic Chemistry. 2012. V.51. N22. P.12165-12175. DOI: 10.1021/ic301279v WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 17 июн. 2012 г. |
Опубликована online: | 6 нояб. 2012 г. |
Опубликована в печати: | 19 нояб. 2012 г. |
Идентификаторы БД:
Web of science | WOS:000311173700013 |
Scopus | 2-s2.0-84869436000 |
РИНЦ | 20493365 |
Chemical Abstracts | 2012:1634390 |
Chemical Abstracts (print) | 157:694231 |
OpenAlex | W2074798052 |