A Novel Adsorption-Based Method for Revealing the Si Distribution in SAPO Molecular Sieves: The Case of SAPO-11
Научная публикация
| Общая информация |
Язык:
Английский,
Жанр:
Статья (Full article),
Статус опубликования:
Опубликована,
Оригинальность:
Оригинальная
|
| Журнал |
Microporous and Mesoporous Materials
ISSN: 1387-1811
, E-ISSN: 1873-3093
|
| Вых. Данные |
Год: 2021,
Том: 328,
Номер статьи
: 111503,
Страниц
: 8
DOI:
10.1016/j.micromeso.2021.111503
|
| Ключевые слова |
SAPO-11; Si distribution; Hydrogen adsorption; Force field model |
| Авторы |
Grenev Ivan V.
1,2
,
Klimkin Nikita D.
1,2
,
Shamanaeva Irina A.
1
,
Shubin Aleksandr A.
1,2
,
Chetyrin Igor A.
1
,
Gavrilov Vladimir Yu
1
|
| Организации |
| 1 |
Boreskov Institute of Catalysis SB RAS, 5 Lavrentieva St., Novosibirsk, 630090, Russia
|
| 2 |
Novosibirsk State University, 1 Pirogova St., Novosibirsk, 630090, Russia
|
|
Информация о финансировании (3)
|
1
|
Российский фонд фундаментальных исследований
|
19-43-543039
|
|
2
|
Министерство науки и высшего образования Российской Федерации
|
0239-2021-0010
|
|
3
|
Российский фонд фундаментальных исследований
|
19-33-60087 (АААА-А19-119110590009-4)
|
A novel adsorption-based method for quantitative estimation of the phosphorus atom replacement for a (Si, H+) pair in the SAPO-11 framework is suggested. The most probable configurations and regularities in the location of silicon atoms and protons in the SAPO-11 structure containing 1, 2, 3 and 5 Si atoms per unit cell were determined by computations. A new force field for adsorption simulation in the H2 – SAPO system was developed. The dependence of averaged Henry's constants for H2 adsorption at 77 K on the amount of substituted Si was calculated. The effect of model used for computation of the Si distribution probability in the SAPO-11 on the adsorption properties in the H2 – SAPO system was studied. Practical applications of the method for several SAPO-11 frameworks with different Si concentrations are demonstrated.