Storage and Separation of Carbon Dioxide and Methane in Hydrated Covalent Organic Frameworks

Abstract

Storage and separation of carbon dioxide and methane and their mixtures are important processes for environmental and energetic reasons. We study these processes using hydrated nanoporous materials and explore the use of solvents as alternative to improve the performance of these materials. We used boronate ester covalent organic frameworks (COF-5, -6, -10, and -102) because of their stability upon water. The best separation for hydrated structure is obtained with COF-102. However, the improvement on the separation performance requires a high percentage of hydration, reducing the capacity of the structure. To overcome this limitation, we suggest to introduce room-temperature ionic liquid as a solvent. Our simulations show that the use of small amounts of ionic liquids in the structure leads to higher values of adsorption selectivity than the use of hydrated structures.

The Origin of the Reproduction of Different Nitrogen Uptakes in Covalent Organic Frameworks (COFs)

“…Any deviation between simulation and experiment indicates the presence of something unreasonable in either the former or the latter one, or even in both aspects. In fact, a good agreement between simulation and experiment is found for many COFs, such as COF‐5, COF‐10, and COF‐6 . Nevertheless, the disagreement between simulation and experiment for some COFs, such COF‐102, is too notable to be ignored …”

“…Covalent-organic frameworks (COFs), are emerging as an ew class of crystalline porousm aterials whose organic units are covalently connected to form two-dimensional (2D) or threedimensional( 3D) periodic networks. [1][2][3] Over the past decade, COFs have been intensively investigated in the fields of gas adsorptiona nd separation, [4][5][6] catalysis, [7] energy storagea nd conversion, [8,9] andelectronic devices. [10] In general, the application regiono fC OFs depends on their textural peculiarity,s uch as functional units,p ore size and surface area.…”

“…In fact, ag ood agreementb etween simulation and experiment is found for many COFs, such as COF-5, COF-10,a nd COF-6. [9] Nevertheless, the disagreement between simulation and experiment for some COFs, such COF-102, is too notable to be ignored. [9] What are the reasonsb ehind the irreproducibility of gas sorptioni sotherms discussed above?T his is ar eal frustrating problem,i nevitablys uffered in the chemical experimental yield.…”

“…[9] Nevertheless, the disagreement between simulation and experiment for some COFs, such COF-102, is too notable to be ignored. [9] What are the reasonsb ehind the irreproducibility of gas sorptioni sotherms discussed above?T his is ar eal frustrating problem,i nevitablys uffered in the chemical experimental yield. From the experimental aspect, the operation details, including preparation, purification,a nd degassingp rocess, significantly determine the gas adsorption accuracy.A lso, it is very challenging to elaborate on the deactivated pores caused by the incomplete removal of solventm olecules in pores, and the collapse after solvent removal.…”

An Integrated Design with new Metal‐Functionalized Covalent Organic Frameworks for the Effective Electroreduction of CO2

“…[10][11][12][13] With al arge surface/mass ratio, COFs display much higherc apacities compared to commercial used carbon-based and zeolite sorbents. [10][11][12][13] With al arge surface/mass ratio, COFs display much higherc apacities compared to commercial used carbon-based and zeolite sorbents.…”