Chemical Reduction of the Elastic Properties of Zeolites: A Comparison of the Formation of Carbonate Species versus Dealumination Научная публикация
Журнал |
Dalton Transactions
ISSN: 1477-9226 , E-ISSN: 1477-9234 |
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Вых. Данные | Год: 2015, Том: 44, Страницы: 2703-2711 Страниц : 9 DOI: 10.1039/c4dt02787f | ||||||
Ключевые слова | Carbonate formations Carbonate species Chemical reduction Destabilization energy Elastic properties Linear compressibilities Periodic boundary conditions Poisson's ratio | ||||||
Авторы |
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Организации |
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Информация о финансировании (1)
1 | Российский фонд фундаментальных исследований | 12-03-00749 |
Реферат:
The decrease in elastic moduli (Young’s, bulk, and shear modulus), the variations in their asymmetries, the
Poisson’s ratio and the linear compressibility due to carbonate formation in NaX, have been compared to
those produced by dealumination of the zeolite HY framework, from the Al–Si–Al fragment positioned in
joined 4R rings. All these systems have been considered at the density functional theory (DFT) level using
periodic boundary conditions. The representativeness of the models has been checked by comparison of
the calculated IR spectra of carbonate and hydrocarbonate species in NaX and of hydroxyl groups in HY
with the experimental equivalents. The correlation between the destabilization energy of the systems and
the displacement of Na or K cations coordinated to the carbonate or hydrocarbonate species, expressed
in terms of Me–O bond elongation, has been confirmed for either one or two carbonate and hydrocarbonate
species per unit cell (UC). Finally, a similar reduction in elasticity in FAU zeolites has been observed,
due either to carbonate/bicarbonate formation in NaX or as a step in HY dealumination.
Библиографическая ссылка:
Bryukhanov I.A.
, Rybakov A.
, Kovalev V.L.
, Larin A.V.
, Zhidomirov G.M.
Chemical Reduction of the Elastic Properties of Zeolites: A Comparison of the Formation of Carbonate Species versus Dealumination
Dalton Transactions. 2015. V.44. P.2703-2711. DOI: 10.1039/c4dt02787f WOS Scopus РИНЦ
Chemical Reduction of the Elastic Properties of Zeolites: A Comparison of the Formation of Carbonate Species versus Dealumination
Dalton Transactions. 2015. V.44. P.2703-2711. DOI: 10.1039/c4dt02787f WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 11 сент. 2014 г. |
Принята к публикации: | 24 окт. 2014 г. |
Опубликована online: | 27 окт. 2014 г. |
Опубликована в печати: | 28 янв. 2015 г. |
Идентификаторы БД:
Web of science | WOS:000349009800020 |
Scopus | 2-s2.0-84961291719 |
РИНЦ | 27566211 |
Chemical Abstracts | 2014:1815414 |
Chemical Abstracts (print) | 162:209435 |
OpenAlex | W2051262944 |