Dataset Information

Microporous Metal-Organic Frameworks with Hydrophilic and Hydrophobic Pores for Efficient Separation of CH₄/N₂ Mixture.

ABSTRACT: Highly selective removal of N₂ from unconventional natural gas is considered as a viable way to increase the heat value of CH₄ and reduce the greenhouse effect caused by the direct emission of CH₄/N₂ mixture. In this work, a three-dimensional Cu-MOF with two different types of micropores was synthesized, exhibiting a high selectivity for CH₄/N₂ (10.00-12.67) and the highest sorbent selection parameter value (65.73) among the reported materials. The CH₄ molecule interacts with the framework to form multiple van der Waals interactions both in hydrophilic and hydrophobic pores, indicated by density functional theory calculations to gain a deep insight into the adsorption binding sites. In contrast, the weak polarity feature of the hydrophobic pore and the occupied open-metal sites in the hydrophilic pore result in a very low adsorption uptake of N₂. The excellent separation performance combining the good stability and regenerability guarantees this Cu-MOF to be a promising adsorbent for an efficient separation of the CH₄/N₂ mixture.

SUBMITTER: Chang M

PROVIDER: S-EPMC6740180 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature

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Publications

Microporous Metal-Organic Frameworks with Hydrophilic and Hydrophobic Pores for Efficient Separation of CH4/N2 Mixture.

Chang Miao M Zhao Yingjie Y Yang Qingyuan Q Liu Dahuan D

ACS omega 20190828 11

Highly selective removal of N2 from unconventional natural gas is considered as a viable way to increase the heat value of CH4 and reduce the greenhouse effect caused by the direct emission of CH4/N2 mixture. In this work, a three-dimensional Cu-MOF with two different types of micropores was synthesized, exhibiting a high selectivity for CH4/N2 (10.00-12.67) and the highest sorbent selection parameter value (65.73) among the repor ...[more]

PMID: 31528805

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Project description: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 CO2/H2 separation potentials of 288 COFs, representing the highest number of experimentally synthesized COFs studied to date for precombustion CO2 capture. Grand canonical Monte Carlo (GCMC) simulations were performed to assess CO2/H2 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 CO2 selectivities and working capacities and PTSA is the best process leading to the highest adsorbent performance scores. Combining GCMC and molecular dynamics (MD) simulations, CO2 and H2 permeabilities and selectivities of COF membranes were calculated. The majority of COF membranes surpass Robeson's upper bound because of their higher H2 permeabilities compared to polymers, indicating that the usage of COFs has enormous potential to replace current materials in membrane-based H2/CO2 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 CO2 from H2, whereas materials with large pores (LCD > 20 Å) and high porosities (ϕ > 0.85) are generally the best COF membranes for selective separation of H2 from CO2. These results will help to speed up the engineering of new COFs with desired structural properties to achieve high-performance CO2/H2 separations.

Dataset Information

Microporous Metal-Organic Frameworks with Hydrophilic and Hydrophobic Pores for Efficient Separation of CH₄/N₂ Mixture.

Publications

Microporous Metal-Organic Frameworks with Hydrophilic and Hydrophobic Pores for Efficient Separation of CH<sub>4</sub>/N<sub>2</sub> Mixture.

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