In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Mercado, Rocío; Fu, Rueih-Sheng; Yakutovich, Aliaksandr V.; Talirz, Leopold; Harańczyk, Maciej; Smit, Berend

doi:10.1021/acs.chemmater.8b01425

Cited by 131 publications

(151 citation statements)

References 52 publications

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“…6 ). Our COF database can play a great role in complementary to that recently reported by Mercado et al 26 , which contains 61,199 3D- and 8,641 2D-COFs. It should be pointed out that our database at the moment only contains the structures featuring no mutually interdigitated frameworks.…”

Section: Resultsmentioning

confidence: 57%

“…Apart from collection of experimental COFs 24 , a relatively large database was achieved by Martin et al 25 , which contains 4147 hypothetical materials via framework interpenetration of 620 unique 3D-COFs assembled from their topology-based constructor. Recently, this method was further adopted by Smit and coworkers 26 to greatly expand COF database. Since chemistry of COFs can be theoretically very rich, leading to these progresses still far from the need of computational screening from the viewpoint of the MGI.…”

Section: Introductionmentioning

confidence: 99%

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Materials genomics methods for high-throughput construction of COFs and targeted synthesis

et al. 2018

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Materials genomics represents a research mode for materials development, for which reliable methods for efficient materials construction are essential. Here we present a methodology for high-throughput construction of covalent organic frameworks (COFs) based on materials genomics strategy, in which a gene partition method of genetic structural units (GSUs) with reactive sites and quasi-reactive assembly algorithms (QReaxAA) for structure generation were proposed by mimicking the natural growth processes of COFs, leading to a library of 130 GSUs and a database of ~470,000 materials containing structures with 10 unreported topologies as well as the existing COFs. As a proof-of-concept example, two generated 3D-COFs with ffc topology and two 2D-COFs with existing topologies were successfully synthesized. This work not only presents useful genomics methods for developing COFs and largely extended the COF structures, but also will stimulate the switch of materials development mode from trial-and-error to theoretical prediction-experimental validation.

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Section: Resultsmentioning

confidence: 57%

Section: Introductionmentioning

confidence: 99%

Materials genomics methods for high-throughput construction of COFs and targeted synthesis

et al. 2018

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“…2D COFs have the characteristics of high specific surface area, tunable pore sizes, low density and excellent hydrothermal stability, thus they have wide potential applications in gas storage and separation, catalysis, and sensing . For instance, The 2D sp2 carbon‐conjugated COFs prepared by Jin et al not only have 1.9 eV bandgap, but also have unique magnetic properties, which indicates that COFs are used as semiconductor materials and magnetic materials for electronic and data storage …”

Section: Classification Of 2d Crystalsmentioning

confidence: 99%

2D Crystal–Based Fibers: Status and Challenges

Meng

Kong

et al. 2019

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2D crystals are emerging new materials in multidisciplinary fields including condensed state physics, electronics, energy, environmental engineering, and biomedicine. To employ 2D crystals for practical applications, these nanoscale crystals need to be processed into macroscale materials, such as suspensions, fibers, films, and 3D macrostructures. Among these macromaterials, fibers are flexible, knittable, and easy to use, which can fully reflect the advantages of the structure and properties of 2D crystals. Therefore, the fabrication and application of 2D crystal–based fibers is of great importance for expanding the impact of 2D crystals. In this Review, 2D crystals that are successfully prepared are overviewed based on their composition of elements. Subsequently, methods for preparing 2D crystals, 2D crystals dispersions, and 2D crystal–based fibers are systematically introduced. Then, the applications of 2D crystal–based fibers, such as flexible electronic devices, high‐efficiency catalysis, and adsorption, are also discussed. Finally, the status‐of‐quo, perspectives, and future challenges of 2D crystal–based fibers are summarized. This Review provides directions and guidelines for developing new 2D crystal–based fibers and exploring their potentials in the fields of smart wearable devices.

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“… 48 Hypothetical (computer-generated but not yet synthesized) COFs were studied for CH 4 storage. 52 , 53 A total of ∼69,000 hypothetical COF structures (hCOFs) were screened for CO 2 /N 2 separation under PTSA conditions, and many hCOFs were found to have higher CO 2 working capacities compared to CURATED COFs. 54 As can be seen from this literature review, COFs have not been screened so far for adsorption- and membrane-based CO 2 /H 2 separation.…”

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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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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In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Cited by 131 publications

References 52 publications

Materials genomics methods for high-throughput construction of COFs and targeted synthesis

Materials genomics methods for high-throughput construction of COFs and targeted synthesis

2D Crystal–Based Fibers: Status and Challenges

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

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In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Cited by 131 publications

References 52 publications

Materials genomics methods for high-throughput construction of COFs and targeted synthesis

Materials genomics methods for high-throughput construction of COFs and targeted synthesis

2D Crystal–Based Fibers: Status and Challenges

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

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Product

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