TY - JOUR

T1 - High-throughput screening of Metal−Organic frameworks for helium recovery from natural gas

AU - Grenev, Ivan V.

AU - Gavrilov, Vladimir Yu

N1 - The reported study was supported by the Russian Foundation for Basic Research (projects number 19-33-60087 ) and the Ministry of Science and Higher Education of the Russian Federation within the governmental order for Boreskov Institute of Catalysis (project FWUR-2024-0034 ). The authors are grateful to the Siberian Supercomputer Center and Supercomputing Center of the Novosibirsk State University for providing supercomputer equipment.

PY - 2024/3/15

Y1 - 2024/3/15

N2 - Due to their unique physical properties, metal–organic frameworks (MOFs) are promising materials for gas separation. In this study in silico screening of 5112 MOFs was performed both for adsorption-based and for membrane-based helium recovery from natural gas. Optimal ranges corresponding to the most promising MOFs were determined for 6 structural parameters: pore limiting diameter, largest cavity diameter, accessible surface area, accessible pore volume, density and porosity. The effect of the three-component gas mixture composition, temperature and pressure drop on the structure – adsorption and membrane performance relationships was studied. Metal atoms were shown to affect the adsorption and diffusion properties primarily via the formation of the pore structure topology rather than via contribution to the adsorbate-MOF intermolecular interaction. Therefore, the search for efficient MOFs for helium recovery from natural gas should be primarily based on selection of MOFs with optimal structural parameters. Based on the high-throughput screening of MOF structures, it can be inferred that MOFs cannot compete with zeolite 5A in terms of the performance-cost ratio for adsorption-based separation He from crude helium. In the case of membrane-based separation, it has been shown that the search for MOF materials simultaneously selective to N2 and CH4 is more promising than the search for He-selective solid porous materials for application in He recovery from natural gas.

AB - Due to their unique physical properties, metal–organic frameworks (MOFs) are promising materials for gas separation. In this study in silico screening of 5112 MOFs was performed both for adsorption-based and for membrane-based helium recovery from natural gas. Optimal ranges corresponding to the most promising MOFs were determined for 6 structural parameters: pore limiting diameter, largest cavity diameter, accessible surface area, accessible pore volume, density and porosity. The effect of the three-component gas mixture composition, temperature and pressure drop on the structure – adsorption and membrane performance relationships was studied. Metal atoms were shown to affect the adsorption and diffusion properties primarily via the formation of the pore structure topology rather than via contribution to the adsorbate-MOF intermolecular interaction. Therefore, the search for efficient MOFs for helium recovery from natural gas should be primarily based on selection of MOFs with optimal structural parameters. Based on the high-throughput screening of MOF structures, it can be inferred that MOFs cannot compete with zeolite 5A in terms of the performance-cost ratio for adsorption-based separation He from crude helium. In the case of membrane-based separation, it has been shown that the search for MOF materials simultaneously selective to N2 and CH4 is more promising than the search for He-selective solid porous materials for application in He recovery from natural gas.

KW - Gas separation

KW - Helium recovery

KW - In silico screening

KW - Molecular simulation

KW - metal−organic frameworks

UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85183991444&origin=inward&txGid=4cb8f9d5f36658f542a54c0494e4a6f2

UR - https://www.mendeley.com/catalogue/03e8403b-52d9-3baa-a4a9-7dbd97a9db0f/

U2 - 10.1016/j.micromeso.2024.113021

DO - 10.1016/j.micromeso.2024.113021

M3 - Article

VL - 368

JO - Microporous and Mesoporous Materials

JF - Microporous and Mesoporous Materials

SN - 1387-1811

M1 - 113021

ER -