Exploring the structure-property relationships of covalent organic frameworks for noble gas separations

Tong, Minman; Lan, Youshi; Yang, Qingyuan; Zhong, Chongli

doi:10.1016/j.ces.2017.05.004

Cited by 133 publications

(127 citation statements)

References 65 publications

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“…High-throughput computational screening of materials is very useful to examine gas separation performances of a very large number of materials to guide the future experimental studies to the best candidates. Development of COF databases, computation-ready experimental COFs (CoRE COFs) 45 − 47 and clean, uniform, and refined with automatic tracking from experimental database (CURATED) COFs, 48 facilitated computational screening of experimentally synthesized COFs for various applications. 42 , 45 − 51 The CoRE COF database was screened for CH 4 deliverable capacity 46 and H 2 storage.…”

Section: Introductionmentioning

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%

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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: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

et al. 2020

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“…Utilizing porous materials has been suggested as one of the effective ways to separate Xe from Kr. 13,14 Hence, selective adsorption/separation properties for various porous materials including charcoal, zeolites, zeolitic imidazolate frameworks (ZIFs), metal-organic frameworks (MOFs), and covalent organic frameworks (COFs) [15][16][17][18][19][20][21] have been reported to date. For example, Ag@MOF-74-Ni showed a remarkable ability to separate Xe from Kr.…”

Section: Introductionmentioning

confidence: 99%

Selective separation of Xe/Kr and adsorption of water in a microporous hydrogen-bonded organic framework

et al. 2019

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“…It should be pointed out that adsorption by porous nanomaterials is recognized as an efficient and economical approach for capture of low concentration SO 2 from mixture gases [6][7][8][9][10]. Covalent organic frameworks (COFs) are ideal porous materials for gas capture due to their low density, good stability, and large surface area [11][12][13][14][15]. Target covalent organic framework porous materials have been designed and synthesized for sulfur dioxide gases adsorption and separation.…”

Section: Introductionmentioning

confidence: 99%

Properties of Metal-Doped Covalent Organic Frameworks and Their Interactions with Sulfur Dioxide

Wang

Zhuang

et al. 2018

Journal of Chemistry

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Covalent organic frameworks are unique for their highly open architecture and attractive for use as promising gas adsorption and storage carriers. In this work, density functional theory calculations have been performed to investigate the properties of metal-doped covalent organic frameworks and their interactions with the SO2 gas molecule. It is found that a single metal atom (including Li, Na, K, and Sc) doped at the top of phenyls within the tetra(4-dihydroxyborylphenyl) silane (TBPS) building block of covalent organic frameworks can easily lose its valence electrons and can be positively charged. The SO2 gas molecule could be stably absorbed onto the metal-doped covalent organic frameworks. The absorbed SO2 molecule interacts with Li, Na, K, and Sc metal-doped covalent organic frameworks by the dominant donor-acceptor delocalization between 1-center lone pair of an oxygen atom within SO2 and 1-center non-Lewis lone pairs of the doped metal atom.

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Exploring the structure-property relationships of covalent organic frameworks for noble gas separations

Cited by 133 publications

References 65 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

Selective separation of Xe/Kr and adsorption of water in a microporous hydrogen-bonded organic framework

Properties of Metal-Doped Covalent Organic Frameworks and Their Interactions with Sulfur Dioxide

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Exploring the structure-property relationships of covalent organic frameworks for noble gas separations

Cited by 133 publications

References 65 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

Selective separation of Xe/Kr and adsorption of water in a microporous hydrogen-bonded organic framework

Properties of Metal-Doped Covalent Organic Frameworks and Their Interactions with Sulfur Dioxide

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About

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