TY - JOUR

T1 - A novel adsorption-based method for revealing the Si distribution in SAPO molecular sieves: The case of SAPO-11

AU - Grenev, Ivan V.

AU - Klimkin, Nikita D.

AU - Shamanaeva, Irina A.

AU - Shubin, Aleksandr A.

AU - Chetyrin, Igor A.

AU - Gavrilov, Vladimir Yu

N1 - Funding Information: The reported study was funded by RFBR and Government of the Novosibirsk region according to the research project 19-43-543039 , Russian Foundation for Basic Research , projects number 19-33-60087 and was supported by the Ministry of Science and Higher Education of the Russian Federation within the governmental order for Boreskov Institute of Catalysis (project АААА-А21-121011390054-1 ). The authors are grateful to the Siberian Supercomputer Center for providing supercomputer facilities. Publisher Copyright: © 2021 Elsevier Inc.

PY - 2021/12

Y1 - 2021/12

N2 - 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.

AB - 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.

KW - Force field model

KW - Hydrogen adsorption

KW - SAPO-11

KW - Si distribution

UR - http://www.scopus.com/inward/record.url?scp=85117179686&partnerID=8YFLogxK

U2 - 10.1016/j.micromeso.2021.111503

DO - 10.1016/j.micromeso.2021.111503

M3 - Article

AN - SCOPUS:85117179686

VL - 328

JO - Microporous and Mesoporous Materials

JF - Microporous and Mesoporous Materials

SN - 1387-1811

M1 - 111503

ER -