A novel adsorption-based method for revealing the Si distribution in SAPO molecular sieves: The case of SAPO-11

Autor:	Igor A. Chetyrin, Ivan V. Grenev, Vladimir Yu. Gavrilov, Aleksandr A. Shubin, Irina A. Shamanaeva, Nikita D. Klimkin
Rok vydání:	2021
Předmět:	Materials science Silicon Force field (physics) chemistry.chemical_element General Chemistry Condensed Matter Physics Molecular sieve Hydrogen adsorption Distribution (mathematics) Adsorption chemistry Mechanics of Materials Phosphorus atom Physical chemistry General Materials Science
Zdroj:	Microporous and Mesoporous Materials. 328:111503
ISSN:	1387-1811
DOI:	10.1016/j.micromeso.2021.111503
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1e81113247e293a359297056bcbb3931 https://doi.org/10.1016/j.micromeso.2021.111503 Zobrazit plný text záznamu Full Text from ScienceDirect