Understanding the Mechanisms of CO<sub>2</sub> Adsorption Enhancement in Pure Silica Zeolites under Humid Conditions

Jeong, Wooseok; Kim, Jihan

doi:10.1021/acs.jpcc.6b06571

Cited by 32 publications

(28 citation statements)

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“…3 x 13 y is dened as the number of 1,2-cyclohexanediamine (x) and the number of 1,2-diamino-2methylpropane (y) in each cage. Thus, the three cages are named 3 0 13 6 , 3 6 13 0 and 3 3 13 3 respectively. By investigating the different positions of CO 2 and CHCl 3 , the mechanism of CHCl 3 displacing CO 2 was explored.…”

Section: Modelmentioning

confidence: 99%

“…Therefore, carbon dioxide capture and separation are particularly signicant. Currently, the capture of CO 2 includes not only solid adsorption, such as with metal organic frameworks (MOFs) [1][2][3] and zeolites, [4][5][6] but also liquid absorption, especially with ionic liquids. [7][8][9][10][11][12] As a new type of material, porous liquids have been a research hotspot since James et al 13 proposed the concept in 2007.…”

Section: Introductionmentioning

confidence: 99%

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Unraveling the mechanism of CO₂ capture and separation by porous liquids

Yin

Zhang

et al. 2020

RSC Adv.

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Section: Modelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Unraveling the mechanism of CO₂ capture and separation by porous liquids

Yin

Zhang

et al. 2020

RSC Adv.

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“…In this sense, several works of the literature validate simulation procedures in zeolite screenings. [7][8][9][10][11][12][13] Essentially, screening can be tackled in one of two ways. The first one is dealing with reduced, preselected sets of porous materials (up to typically 20) and performing a specific study on the separation of a particular mixture based on sorption and/or diffusion criteria.…”

Section: Introductionmentioning

confidence: 99%

“…[7][8][9] The second one is to perform coarse-grained characterizations of large structure databases to aid further aimed research, but limiting the study to calculations derived from heat of adsorption results. 10,11 Although some recent works start to overcome these computational restrictions, 12,13 widespread detailed studies remain challenging. This work focuses on finding an effective separation scheme to capture carbon dioxide and recover carbon monoxide from a gas mixture made of CO2 (85%), CO (10%) and O2 (5%).…”

Section: Introductionmentioning

confidence: 99%

Zeolites for CO₂–CO–O₂ Separation to Obtain CO₂-Neutral Fuels

Perez-Carbajo

Matito-Martos

Balestra

et al. 2018

ACS Appl. Mater. Interfaces

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Carbon dioxide release has become an important global issue due to the significant and continuous rise in atmospheric CO concentrations and the depletion of carbon-based energy resources. Plasmolysis is a very energy-efficient process for reintroducing CO into energy and chemical cycles by converting CO into CO and O utilizing renewable electricity. The bottleneck of the process is that CO remains mixed with O and residual CO. Therefore, efficient gas separation and recuperation are essential for obtaining pure CO, which, via water gas shift and Fischer-Tropsch reactions, can lead to the production of CO-neutral fuels. The idea behind this work is to provide a separation mechanism based on zeolites to optimize the separation of carbon dioxide, carbon monoxide, and oxygen under mild operational conditions. To achieve this goal, we performed a thorough screening of available zeolites based on topology and adsorptive properties using molecular simulation and ideal adsorption solution theory. FAU, BRE, and MTW are identified as suitable topologies for these separation processes. FAU can be used for the separation of carbon dioxide from carbon monoxide and oxygen and BRE or MTW for the separation of carbon monoxide from oxygen. These results are reinforced by pressure swing adsorption simulations at room temperature combining adsorption columns with pure silica FAU zeolite and zeolite BRE at a Si/Al ratio of 3. These zeolites have the added advantage of being commercially available.

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“…With the ever-increasing amount of materials data available to the public, the question of how, when, and where we can use all of this information has not been fully explored by the researchers. Thus far, large-scale in silico screening studies have been mainly used to (i) identify the best-performing materials for a given application and (ii) elucidate structure/property relationships from large data analysis (13,(15)(16)(17)(18)(19)(20)(21)(22). In this work, we report an idea that makes use of a structure-property map constructed using a large number of computational data to indirectly model deformed MOFs in the absence of structural information.…”

mentioning

confidence: 99%

Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map

Jeong

Lim

Kim

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

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Structural deformation and collapse in metal-organic frameworks (MOFs) can lead to loss of long-range order, making it a challenge to model these amorphous materials using conventional computational methods. In this work, we show that a structure-property map consisting of simulated data for crystalline MOFs can be used to indirectly obtain adsorption properties of structurally deformed MOFs. The structure-property map (with dimensions such as Henry coefficient, heat of adsorption, and pore volume) was constructed using a large data set of over 12000 crystalline MOFs from molecular simulations. By mapping the experimental data points of deformed SNU-200, MOF-5, and Ni-MOF-74 onto this structure-property map, we show that the experimentally deformed MOFs share similar adsorption properties with their nearest neighbor crystalline structures. Once the nearest neighbor crystalline MOFs for a deformed MOF are selected from a structure-property map at a specific condition, then the adsorption properties of these MOFs can be successfully transformed onto the degraded MOFs, leading to a new way to obtain properties of materials whose structural information is lost.metal-organic framework | deformation | structure-property map | Monte Carlo simulation | transferability I n the past decade, a large number of metal-organic frameworks (MOFs) have been synthesized for various energy and environmental-related applications (1-3). However, there are many potential drawbacks to these materials that need to be addressed before they can be deployed in real applications. For example, the metal ions and the organic ligands comprising the MOF structures are connected via coordination bonds that can lead to structures that possess both thermal and chemical instabilities (4, 5). As such, MOFs can readily undergo structural transformations under many circumstances, which include various thermal/vacuum treatments on activation, and exposure to air/moisture on handling, leading to irreversible damage (6-9). Although detrimental in most cases, the structural deformation can also be exploited to create strong binding sites that can enhance gas adsorption for sensing/storage purposes (10, 11).The signs of collapse and deformation of an MOF structure are usually captured by the disappearance, broadening, and/or shift of the powder X-ray diffraction (PXRD) patterns. Unfortunately, the changes observed in the PXRD peaks do not provide detailed information regarding the degree of difference between the examined MOF and its idealized parent, crystalline material. Moreover, for severe degradation where material starts to become increasingly amorphous, it becomes very difficult to model these materials using any of the conventional computational techniques such as molecular simulations due to the absence of structural information.Here, we present a conceptual platform that uses a large amount of computational data to understand and to indirectly model these deformed, amorphous MOFs even with the lack of structural information. With significant prog...

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Understanding the Mechanisms of CO₂ Adsorption Enhancement in Pure Silica Zeolites under Humid Conditions

Cited by 32 publications

References 47 publications

Unraveling the mechanism of CO₂ capture and separation by porous liquids

Unraveling the mechanism of CO₂ capture and separation by porous liquids

Zeolites for CO₂–CO–O₂ Separation to Obtain CO₂-Neutral Fuels

Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map

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Understanding the Mechanisms of CO2 Adsorption Enhancement in Pure Silica Zeolites under Humid Conditions

Cited by 32 publications

References 47 publications

Unraveling the mechanism of CO2 capture and separation by porous liquids

Unraveling the mechanism of CO2 capture and separation by porous liquids

Zeolites for CO2–CO–O2 Separation to Obtain CO2-Neutral Fuels

Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map

Contact Info

Product

Resources

About

Understanding the Mechanisms of CO₂ Adsorption Enhancement in Pure Silica Zeolites under Humid Conditions

Unraveling the mechanism of CO₂ capture and separation by porous liquids

Unraveling the mechanism of CO₂ capture and separation by porous liquids

Zeolites for CO₂–CO–O₂ Separation to Obtain CO₂-Neutral Fuels