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Chemical reduction of the elastic properties of zeolites: a comparison of the formation of carbonate species versus dealuminationстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 19 сентября 2015 г.
- Авторы: Ilya Alexandrovich Bryukhanov, Rybakov Andrey A., Valerii Leonidovich Kovalev, Alexander Vladimirovich Larin, Zhidomirov Georgii M.
- Журнал: Dalton Transactions
- Том: 44
- Год издания: 2015
- Издательство: Royal Society of Chemistry
- Местоположение издательства: United Kingdom
- Первая страница: 2703
- Последняя страница: 2711
- DOI: 10.1039/C4DT02787F
- Аннотация: The decrease of elastic moduli (Young, bulk, and shear modulus), the variations of Young and shear asymmetries, of the Poisson’s ratio and of the linear compressibility due to the carbonate formation in NaX has been compared to that produced by dealumination of HY framework (from Al-Si-Al fragment positioned in joined 4R rings). All the systems have been considered at the DFT level using periodic boundary conditions. The representativeness of the models has been checked via comparison of calculated IR spectra of carbonate and hydrocarbonate species in NaX and of hydroxyl groups in HY to the experimental ones. The correlation between the destabilization energy of the systems and the displacements of Na or K cations coordinated to the carbonate or hydrocarbonate species, i.e., expressed via Me-O bond elongations, has been observed for both one or two carbonate and hydrocarbonate species per unit cell. Finally, the similar loss of the elasticity by the FAU zeolites has been obtained due to either carbonate / hydrocarbonate formation in NaX or a step of HY dealumination.
- Добавил в систему: Ковалев Валерий Леонидович
Прикрепленные файлы
| № | Имя | Описание | Имя файла | Размер | Добавлен |
|---|---|---|---|---|---|
| 1. | Полный текст | s1-ln18719372-56609254-1939656818Hwf621418432IdV-1866149537… | 2,3 МБ | 30 октября 2014 [alarin] |