Modeling of Adsorption Properties of Zeolites: Correlation with the Structure Научная публикация
Журнал |
The Journal of Physical Chemistry B
ISSN: 1520-6106 , E-ISSN: 1520-5207 |
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Вых. Данные | Год: 1997, Том: 101, Номер: 33, Страницы: 6420-6428 Страниц : 9 DOI: 10.1021/jp971230b | ||||
Ключевые слова | MOLECULAR-DYNAMICS SIMULATION; GAUSSIAN-BASIS SETS; Y-TYPE ZEOLITES; CRYSTAL-STRUCTURE; XE-129 NMR; NA+ IONS; X-TYPE; APPROXIMATION; OPTIMIZATION; HYDROGEN | ||||
Авторы |
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Организации |
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Реферат:
The adsorption of N2 and CO in Na X-zeolites has been studied for different framework structures and extraframework cation distributions. To this aim, the cation−molecule system modeling one site has been embedded in a set of external point charges which simulate the zeolite environment of the site and has been treated quantum chemically, using a method based on density functional theory. This procedure has been applied to the 64 cationic sites accessible for adsorption in a crystal unit cell of an ideal X-zeolite with a Si/Al ratio equal to 1. These calculations have shown that only a few cations are favorable for initial adsorption and that those cations are always of type III(III‘). Their efficiency depends both on the framework geometry and on their location in the supercages. The analysis of the quantum chemical results in terms of a classical description involving electrostatic and induction interaction energies with the framework has led to the conclusion that the direction of the electric field vector created by the zeolite in the supercages is an important factor determining the zeolite adsorption properties.
Библиографическая ссылка:
Goursot A.
, Vasilyev V.
, Arbuznikov A.
Modeling of Adsorption Properties of Zeolites: Correlation with the Structure
The Journal of Physical Chemistry B. 1997. V.101. N33. P.6420-6428. DOI: 10.1021/jp971230b WOS Scopus РИНЦ
Modeling of Adsorption Properties of Zeolites: Correlation with the Structure
The Journal of Physical Chemistry B. 1997. V.101. N33. P.6420-6428. DOI: 10.1021/jp971230b WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 9 апр. 1997 г. |
Опубликована в печати: | 1 авг. 1997 г. |
Опубликована online: | 14 авг. 1997 г. |
Идентификаторы БД:
Web of science | WOS:A1997XR34700016 |
Scopus | 2-s2.0-0031208328 |
РИНЦ | 41814872 |
Chemical Abstracts | 1997:541253 |
Chemical Abstracts (print) | 127:283759 |
OpenAlex | W2144379326 |