Screening and Design of Covalent Organic Framework Membranes for CO<sub>2</sub>/CH<sub>4</sub> Separation

Yan, Tongan; Lan, Youshi; Tong, Minman; Zhong, Chongli

doi:10.1021/acssuschemeng.8b04858

Cited by 106 publications

(87 citation statements)

References 62 publications

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“…We used the third version of the CoRE COF database which consists of 309 COFs. 47 First, structural features such as pore-limiting diameter (PLD), the largest cavity diameter (LCD), accessible surface area ( S acc ), density (ρ), and porosity (ϕ) of materials were estimated using Zeo++ software (version 0.3). 56 S acc was calculated using a probe that has the same kinetic diameter as the N 2 molecule (3.64 Å), and we eliminated the COFs with null accessible surface area.…”

Section: Computational Detailsmentioning

confidence: 99%

“… 49 Computational screening of 187 CoRE COFs for adsorption-based noble gas separations under PSA and VSA conditions revealed that COFs can have high adsorption selectivities for Kr/Ar, Xe/Kr, and Rn/Xe and high working capacities for Kr and Xe. 45 A total of 298 CoRE COFs were investigated for CO 2 /CH 4 separation, 47 and it was found that −F and −Cl functional groups increased the membrane selectivities up to 2 orders of magnitude and carried several COF membranes over Robeson’s upper bound 17 which was defined for polymeric membranes. A total of 295 CoRE COFs were recently screened for CO 2 /N 2 separation, and it was concluded that many COF adsorbents can compete with MOFs in CO 2 capture from flue gas.…”

Section: Introductionmentioning

confidence: 99%

“…In this work, we screened the CoRE COF database 47 to distinguish the best COF adsorbents and membranes for CO 2 /H 2 separation. Grand canonical Monte Carlo (GCMC) simulations were performed to compute adsorption-based CO 2 separation performances of COFs for the CO 2 /H 2 : 15/85 mixture under five different process conditions, PSA, VSA, TSA, PTSA, and VTSA.…”

Section: Introductionmentioning

confidence: 99%

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Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO₂/H₂ Separation

et al. 2020

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Covalent organic frameworks (COFs) have high potential in gas separation technologies because of their porous structures, large surface areas, and good stabilities. The number of synthesized COFs already reached several hundreds, but only a handful of materials were tested as adsorbents and/or membranes. We used a high-throughput computational screening approach to uncover adsorption-based and membrane-based CO 2 /H 2 separation potentials of 288 COFs, representing the highest number of experimentally synthesized COFs studied to date for precombustion CO 2 capture. Grand canonical Monte Carlo (GCMC) simulations were performed to assess CO 2 /H 2 mixture separation performances of COFs for five different cyclic adsorption processes: pressure swing adsorption, vacuum swing adsorption, temperature swing adsorption (TSA), pressure−temperature swing adsorption (PTSA), and vacuum−temperature swing adsorption (VTSA). The results showed that many COFs outperform traditional zeolites in terms of CO 2 selectivities and working capacities and PTSA is the best process leading to the highest adsorbent performance scores. Combining GCMC and molecular dynamics (MD) simulations, CO 2 and H 2 permeabilities and selectivities of COF membranes were calculated. The majority of COF membranes surpass Robeson’s upper bound because of their higher H 2 permeabilities compared to polymers, indicating that the usage of COFs has enormous potential to replace current materials in membrane-based H 2 /CO 2 separation processes. Performance analysis based on the structural properties showed that COFs with narrow pores [the largest cavity diameter (LCD) < 15 Å] and low porosities (ϕ < 0.75) are the top adsorbents for selective separation of CO 2 from H 2 , whereas materials with large pores (LCD > 20 Å) and high porosities (ϕ > 0.85) are generally the best COF membranes for selective separation of H 2 from CO 2 . These results will help to speed up the engineering of new COFs with desired structural properties to achieve high-performance CO 2 /H 2 separations.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO₂/H₂ Separation

et al. 2020

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“…It is imperative to develop novel materials with orders of magnitude enhanced permeability while maintaining such selectivity for economically processing large‐scale CO 2 /CH 4 and CO 2 /N 2 separation . Molecular‐sieving membrane materials including inorganic and organic frameworks, such as zeolite, metal organic frameworks, and covalent organic frameworks, can achieve both high permeability and selectivity, but are challenging to be fabricated at large scale . Polymers of intrinsic microporosity (PIMs) and inherently microporous polyimides with rigid and contorted aromatic structures are recently designed and have high permeability (e.g., P CO2 ~4,000 Barrer), but relatively low selectivity compared with commercial membranes (cellulose acetate, polymides, polycarbonates, etc.)…”

Section: Introductionmentioning

confidence: 99%

Accelerating CO₂ capture of highly permeable polymer through incorporating highly selective hollow zeolite imidazolate framework

Ren

Sui

et al. 2019

AIChE Journal

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The implementation of high-performance membranes in large-scale CO 2 capture has the potential to significantly decrease the capture cost and reduce the environmental footprints. However, highly permeable polymers rarely have sufficient selectivity for energy-efficient carbon capture. In this study, zeolite imidazolate framework hollow nanoparticles (ZIF-HNPs) were synthesized and embedded into highly permeable polymers as versatile fillers to prepare mixed matrix membranes (MMMs). The interior hollow architecture minimizes transport resistance of gas diffusion through the fillers while its molecular-sieving shell provides high selectivity. With 28 vol% loading of ZIF-HNPs, the membrane exhibits CO 2 permeability of 7,128 Barrer and CO 2 /CH 4 selectivity of 16.4 (57.7% and 31.4% higher than these of pristine membrane), which surpass the upper bound of the state-of-the-art reported polymeric membranes. Meanwhile, we proposed a modified Maxwell model based on the hierarchical structure of the MMM to analyze the effects of cavity size and loading on gas transport behaviors within membranes.

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“…They predicted that a large number of MMMs yields a cost of carbon capture <$50 per tonne of CO 2 removed. Yan et al . recently performed high‐throughput computational screening of covalent organic frameworks (COFs) for CO 2 /CH 4 separation, and three well‐performed COFs identified from their computational screening were examined as fillers in MMMs composed of four different polymers.…”

Section: Introductionmentioning

confidence: 99%

High‐Throughput Screening of Metal Organic Frameworks as Fillers in Mixed Matrix Membranes for Flue Gas Separation

Daglar

Keskın

2019

Advcd Theory and Sims

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High‐throughput computational screening of metal organic frameworks (MOFs) is performed to evaluate their performances as fillers in mixed matrix membranes (MMMs). Grand canonical Monte Carlo and molecular dynamics simulations are performed to calculate CO2 and N2 permeabilities of 7822 synthesized MOFs. This data are then combined with the experimentally reported gas permeability data of 14 different polymers using a theoretical permeation model. As a result, CO2 permeabilities and CO2/N2 selectivities of 109 508 different types of MOF‐based MMMs are estimated. The maximum CO2/N2 selectivity and CO2 permeability of MOF/polymer MMMs are computed as 64.3 and 36 103 Barrer, respectively. The top 50 MOFs that significantly improve CO2/N2 separation performances of highly permeable polymers are identified and their potentials for separation of binary CO2/N2 mixture are examined at practical operating conditions. Results show that several MOFs offer significant improvements both in the gas permeability and selectivity of polymers when used as fillers in MMMs for flue gas separation. The MOF structure–membrane performance relations are also investigated for MOF/polymer MMMs, and results show that MOFs with narrow pore sizes (3.75–5.12 Å), low surface areas (<1000 m2 g−1), and moderate porosities (0.41–0.58) lead to highly selective MMMs.

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Screening and Design of Covalent Organic Framework Membranes for CO₂/CH₄ Separation

Cited by 106 publications

References 62 publications

Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO₂/H₂ Separation

Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO₂/H₂ Separation

Accelerating CO₂ capture of highly permeable polymer through incorporating highly selective hollow zeolite imidazolate framework

High‐Throughput Screening of Metal Organic Frameworks as Fillers in Mixed Matrix Membranes for Flue Gas Separation

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Screening and Design of Covalent Organic Framework Membranes for CO2/CH4 Separation

Cited by 106 publications

References 62 publications

Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO2/H2 Separation

Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO2/H2 Separation

Accelerating CO2 capture of highly permeable polymer through incorporating highly selective hollow zeolite imidazolate framework

High‐Throughput Screening of Metal Organic Frameworks as Fillers in Mixed Matrix Membranes for Flue Gas Separation

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Screening and Design of Covalent Organic Framework Membranes for CO₂/CH₄ Separation

Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO₂/H₂ Separation

Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO₂/H₂ Separation

Accelerating CO₂ capture of highly permeable polymer through incorporating highly selective hollow zeolite imidazolate framework