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High-Throughput Screening of MOF Adsorbents and Membranes for H₂ Purification and CO₂ Capture.

ABSTRACT: Metal organic frameworks (MOFs) have emerged as great adsorbent and membrane candidates for separation of CO₂/H₂ mixtures. The main challenge is the existence of thousands of MOFs, which requires computational screening methods to identify the best materials prior to experimental efforts. In this study, we performed high-throughput computational screening of MOFs to examine their adsorbent and membrane performances for CO₂/H₂ separation. Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations were used to compute various adsorbent and membrane performance metrics of 3857 MOFs. CO₂/H₂ adsorption selectivities of MOFs at pressure swing adsorption (PSA) and vacuum swing adsorption (VSA) conditions were calculated to be in the range of 2.5-25?000 and 2.5-85?000, respectively, outperforming many zeolite adsorbents. Correlations between the ranking of MOF adsorbents at the PSA and VSA conditions were examined. H₂/CO₂ selectivities and H₂ permeabilities of MOF membranes were computed as 2.1 × 10^-5-6.3 and 230-1.7 × 10⁶ Barrer, respectively. A high number of MOF membranes was identified to surpass the upper bound defined for polymers due to high gas permeabilities of MOFs. Structure-performance relations revealed that MOFs with narrow pore sizes and low porosities are the best adsorbent materials for separation of CO₂ from H₂, whereas MOFs with large pore sizes and high porosities are the best membrane materials for selective separation of H₂. Our results will guide the selection of MOF adsorbents and membranes for efficient H₂ purification and CO₂ capture processes.

SUBMITTER: Avci G

PROVIDER: S-EPMC6172601 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature

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High-Throughput Screening of MOF Adsorbents and Membranes for H2 Purification and CO2 Capture.

Avci Gokay G Velioglu Sadiye S Keskin Seda S

ACS applied materials & interfaces 20180919 39

Metal organic frameworks (MOFs) have emerged as great adsorbent and membrane candidates for separation of CO2/H2 mixtures. The main challenge is the existence of thousands of MOFs, which requires computational screening methods to identify the best materials prior to experimental efforts. In this study, we performed high-throughput computational screening of MOFs to examine their adsorbent and membrane performances for CO2/H2 separation. Grand canonica ...[more]

PMID: 30193065

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Project description:Several thousands of metal organic frameworks (MOFs) have been reported to date, but the information on H2/N2 separation performances of MOF membranes is currently very limited in the literature. We report the first large-scale computational screening study that combines state-of-the-art molecular simulations, grand canonical Monte Carlo (GCMC) and molecular dynamics (MD), to predict H2 permeability and H2/N2 selectivity of 3765 different types of MOF membranes. Results showed that MOF membranes offer very high H2 permeabilities, 2.5 × 103 to 1.7 × 106 Barrer, and moderate H2/N2 membrane selectivities up to 7. The top 20 MOF membranes that exceed the polymeric membranes' upper bound for H2/N2 separation were identified based on the results of initial screening performed at infinite dilution condition. Molecular simulations were then carried out considering binary H2/N2 and quaternary H2/N2/CO2/CO mixtures to evaluate the separation performance of MOF membranes under industrial operating conditions. Lower H2 permeabilities and higher N2 permeabilities were obtained at binary mixture conditions compared to the ones obtained at infinite dilution due to the absence of multicomponent mixture effects in the latter. Structure-performance relations of MOFs were also explored to provide molecular-level insights into the development of new MOF membranes that can offer both high H2 permeability and high H2/N2 selectivity. Results showed that the most promising MOF membranes generally have large pore sizes (>6 Å) as well as high surface areas (>3500 m2/g) and high pore volumes (>1 cm3/g). We finally examined H2/N2 separation potentials of the mixed matrix membranes (MMMs) in which the best MOF materials identified from our high-throughput screening were used as fillers in various polymers. Results showed that incorporation of MOFs into polymers almost doubles H2 permeabilities and slightly enhances H2/N2 selectivities of polymer membranes, which can advance the current membrane technology for efficient H2 purification.

Dataset Information

High-Throughput Screening of MOF Adsorbents and Membranes for H₂ Purification and CO₂ Capture.

Publications

High-Throughput Screening of MOF Adsorbents and Membranes for H<sub>2</sub> Purification and CO<sub>2</sub> Capture.

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