A Novel Adsorption-Based Method for Revealing the Si Distribution in SAPO Molecular Sieves: The Case of SAPO-11 Full article
| Journal |
Microporous and Mesoporous Materials
ISSN: 1387-1811 , E-ISSN: 1873-3093 |
||||
|---|---|---|---|---|---|
| Output data | Year: 2021, Volume: 328, Article number : 111503, Pages count : 8 DOI: 10.1016/j.micromeso.2021.111503 | ||||
| Tags | SAPO-11; Si distribution; Hydrogen adsorption; Force field model | ||||
| Authors |
|
||||
| Affiliations |
|
Funding (3)
| 1 | Russian Foundation for Basic Research | 19-43-543039 |
| 2 | Russian Foundation for Basic Research | 19-33-60087 (АААА-А19-119110590009-4) |
| 3 | Ministry of Science and Higher Education of the Russian Federation | 0239-2021-0010 |
Abstract:
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.
Cite:
Grenev I.V.
, Klimkin N.D.
, Shamanaeva I.A.
, Shubin A.A.
, Chetyrin I.A.
, Gavrilov V.Y.
A Novel Adsorption-Based Method for Revealing the Si Distribution in SAPO Molecular Sieves: The Case of SAPO-11
Microporous and Mesoporous Materials. 2021. V.328. 111503 :1-8. DOI: 10.1016/j.micromeso.2021.111503 WOS Scopus РИНЦ AN OpenAlex
A Novel Adsorption-Based Method for Revealing the Si Distribution in SAPO Molecular Sieves: The Case of SAPO-11
Microporous and Mesoporous Materials. 2021. V.328. 111503 :1-8. DOI: 10.1016/j.micromeso.2021.111503 WOS Scopus РИНЦ AN OpenAlex
Dates:
| Submitted: | Aug 2, 2021 |
| Accepted: | Oct 11, 2021 |
| Published online: | Oct 15, 2021 |
| Published print: | Dec 1, 2021 |
Identifiers:
| Web of science: | WOS:000709959400007 |
| Scopus: | 2-s2.0-85117179686 |
| Elibrary: | 47516037 |
| Chemical Abstracts: | 2021:2317023 |
| OpenAlex: | W3205089939 |