Silicon Distribution in SAPO-11 Molecular Sieves: Simulation and Experimental Adsorption Study
Научная публикация
| Общее |
Язык:
Английский,
Жанр:
Статья (Full article),
Статус опубликования:
В печати (In Press),
Оригинальность:
Оригинальная
|
| Журнал |
Microporous and Mesoporous Materials
ISSN: 1387-1811
, E-ISSN: 1873-3093
|
| Вых. Данные |
Год: 2019,
DOI:
10.1016/j.micromeso.2019.109906
|
| Ключевые слова |
Forcefield; Hydrogen adsorption; Si distribution; Silicoaluminophosphate SAPO-11 |
| Авторы |
Grenev Ivan V.
1
,
Gavrilov Vladimir Yu
1
|
| Организации |
| 1 |
Boreskov Institute of Catalysis SB RAS
|
|
Информация о финансировании (1)
|
1
|
Федеральное агентство научных организаций России
|
0303-2016-0002
|
A method for investigation of the Si distribution in the SAPO-11 structure based on the aggregate of simulation and experimental adsorption methods is suggested. Twelve possible configurations of the silicon location in the SAPO-11 framework corresponding to substitution of one P atom for a (Si,H+) pair in the elementary cell were simulated. The probabilities of silicon localization in each studied configuration were calculated. Hydrogen adsorption at 77 K on AlPO/SAPO was simulated by GCMC method for a fragment of the AEL structure consisting of 2x2x3 elementary cells. A comparison of the experimental and calculated Henry constants made it possible to estimate the silicon concentrations in the bulk of the zeolite crystallites