Silicon distribution in SAPO-11 molecular sieves: Simulation and experimental adsorption study
| Autor: | Ivan V. Grenev, Vladimir Yu. Gavrilov |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Silicon chemistry.chemical_element 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Molecular sieve 01 natural sciences Hydrogen adsorption 0104 chemical sciences Adsorption Distribution (mathematics) chemistry Mechanics of Materials Atom Physical chemistry General Materials Science Crystallite 0210 nano-technology Zeolite |
| Zdroj: | Microporous and Mesoporous Materials. 294:109906 |
| ISSN: | 1387-1811 |
| DOI: | 10.1016/j.micromeso.2019.109906 |
| Popis: | 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 2 × 2 × 3 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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