Computer simulations of 4240 MOF membranes for H<sub>2</sub>/CH<sub>4</sub> separations: insights into structure–performance relations

Altıntaş, Çiğdem; Avcı, Gökay; Daglar, Hilal; Gülçay, Ezgi; Eruçar, İlknur; Keskın, Seda

doi:10.1039/c8ta01547c

Cited by 66 publications

(76 citation statements)

References 63 publications

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“…APS has been used to identify materials having both high selectivity and high working capacity for various gas separations such as CO 2 /H 2 , 26 CO 2 /N 2 , 22 and CH 4 /H 2 . 36 We computed APSs of MOFs for each process and provided arbitrary limits as shown by blue and red curves in Figure 1 to illustrate the promising materials. MOFs having mediocre CO 2 /H 2 selectivity (100–1000) and CO 2 working capacity (0.4–4 mol/kg) have APSs between 400 and 2000 mol/kg.…”

Section: Results and Discussionmentioning

confidence: 99%

Do New MOFs Perform Better for CO₂ Capture and H₂ Purification? Computational Screening of the Updated MOF Database

Avcı

Eruçar

Keskın

2020

ACS Appl. Mater. Interfaces

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High-throughput computational screening of metal organic frameworks (MOFs) enables the discovery of new promising materials for CO 2 capture and H 2 purification. The number of synthesized MOFs is increasing very rapidly, and computation-ready, experimental MOF databases are being updated. Screening the most recent MOF database is essential to identify the best performing materials among several thousands. In this work, we performed molecular simulations of the most recent MOF database and described both the adsorbent and membrane-based separation performances of 10 221 MOFs for CO 2 capture and H 2 purification. The best materials identified for pressure swing adsorption, vacuum swing adsorption, and temperature swing adsorption processes outperformed commercial zeolites and previously studied MOFs in terms of CO 2 selectivity and adsorbent performance score. We then discussed the applicability of Ideal Adsorbed Solution Theory (IAST), effects of inaccessible local pores and catenation in the frameworks and the presence of impurities in CO 2 /H 2 mixture on the adsorbent performance metrics of MOFs. Very large numbers of MOF membranes were found to outperform traditional polymer and porous membranes in terms of H 2 permeability. Our results show that MOFs that are recently added into the updated MOF database have higher CO 2 /H 2 separation potentials than the previously reported MOFs. MOFs with small pores were identified as potential adsorbents for selective capture of CO 2 from H 2 , whereas MOFs with high porosities were the promising membranes for selective separation of H 2 from CO 2 . This study reveals the importance of enriching the number of MOFs in high-throughput computational screening studies for the discovery of new promising materials for CO 2 /H 2 separation.

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Section: Results and Discussionmentioning

confidence: 99%

Do New MOFs Perform Better for CO₂ Capture and H₂ Purification? Computational Screening of the Updated MOF Database

Avcı

Eruçar

Keskın

2020

ACS Appl. Mater. Interfaces

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“…Adsorption and diffusion data are then combined to predict the gas permeability through a single MOF crystal. The huge potential of using GCMC + EMD simulations in screening a large number of materials and identifying the promising MOFs for a desired gas separation has been provided in several studies 21,23–25. More details of this method can be found in our previous studies 21,26…”

Section: Methods and Simulation Detailsmentioning

confidence: 99%

“…We focused on three well-known MOFs (MOF-5, Cu-BTC and ZIF-8) since they have been fabricated and tested as gas separating membranes, which makes it possible to compare the results of NEMD simulations with the experimental data. We also studied a MOF (MEFMEQ) that was previously identified as the top membrane candidate for H 2 /CH 4 separation in a high-throughput computational screening study21 which used the GCMC + EMD simulations. Both single-component and binary mixture permeabilities of H 2 and CH 4 predicted from GCMC + EMD and NEMD simulations were compared in detail for each MOF membrane.…”

Section: Introductionmentioning

confidence: 99%

Simulation of H₂/CH₄ mixture permeation through MOF membranes using non-equilibrium molecular dynamics

Velioğlu

Keskın

2019

J. Mater. Chem. A

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“… 24 Our group recently explored membrane-based H 2 /CH 4 separation performances of MOFs using molecular simulations. 26 However, there is no large-scale molecular simulation study in the literature that screens the entire MOF database for membrane-based CO 2 /N 2 separation. One reason for this is that predicting membrane-based gas separation performances of MOFs requires diffusivities of gas molecules through the membrane material, which are obtained from computationally expensive molecular dynamics (MD) simulations of gas mixtures.…”

Section: Introductionmentioning

confidence: 99%

Computational Screening of Metal–Organic Frameworks for Membrane-Based CO₂/N₂/H₂O Separations: Best Materials for Flue Gas Separation

2018

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It has become a significant challenge to select the best metal–organic frameworks (MOFs) for membrane-based gas separations because the number of synthesized MOFs is growing exceptionally fast. In this work, we used high-throughput computational screening to identify the top MOF membranes for flue gas separation. Grand canonical Monte Carlo and molecular dynamics simulations were performed to assess adsorption and diffusion properties of CO2 and N2 in 3806 different MOFs. Using these data, selectivities and permeabilities of MOF membranes were predicted and compared with those of conventional membranes, polymers, and zeolites. The best performing MOF membranes offering CO2/N2 selectivity > 350 and CO2 permeability > 106 Barrer were identified. Ternary CO2/N2/H2O mixture simulations were then performed for the top MOFs to unlock their potential under industrial operating conditions, and results showed that the presence of water decreases CO2/N2 selectivity and CO2 permeability of some MOF membranes. As a result of this stepwise screening procedure, the number of promising MOF membranes to be investigated for flue gas separation in future experimental studies was narrowed down from thousands to tens. We finally examined the structure–performance relations of MOFs to understand which properties lead to the greatest promise for flue gas separation and concluded that lanthanide-based MOFs with narrow pore openings (<4.5 Å), low porosities (<0.75), and low surface areas (<1000 m2/g) are the best materials for membrane-based CO2/N2 separations.

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Computer simulations of 4240 MOF membranes for H₂/CH₄ separations: insights into structure–performance relations

Abstract: Computational screening of the MOF membranes for selective separation of hydrogen from methane was performed in this work.

Cited by 66 publications

References 63 publications

Do New MOFs Perform Better for CO₂ Capture and H₂ Purification? Computational Screening of the Updated MOF Database

Do New MOFs Perform Better for CO₂ Capture and H₂ Purification? Computational Screening of the Updated MOF Database

Simulation of H₂/CH₄ mixture permeation through MOF membranes using non-equilibrium molecular dynamics

Computational Screening of Metal–Organic Frameworks for Membrane-Based CO₂/N₂/H₂O Separations: Best Materials for Flue Gas Separation

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Computer simulations of 4240 MOF membranes for H2/CH4 separations: insights into structure–performance relations

Abstract: Computational screening of the MOF membranes for selective separation of hydrogen from methane was performed in this work.

Cited by 66 publications

References 63 publications

Do New MOFs Perform Better for CO2 Capture and H2 Purification? Computational Screening of the Updated MOF Database

Do New MOFs Perform Better for CO2 Capture and H2 Purification? Computational Screening of the Updated MOF Database

Simulation of H2/CH4 mixture permeation through MOF membranes using non-equilibrium molecular dynamics

Computational Screening of Metal–Organic Frameworks for Membrane-Based CO2/N2/H2O Separations: Best Materials for Flue Gas Separation

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Computer simulations of 4240 MOF membranes for H₂/CH₄ separations: insights into structure–performance relations

Do New MOFs Perform Better for CO₂ Capture and H₂ Purification? Computational Screening of the Updated MOF Database

Do New MOFs Perform Better for CO₂ Capture and H₂ Purification? Computational Screening of the Updated MOF Database

Simulation of H₂/CH₄ mixture permeation through MOF membranes using non-equilibrium molecular dynamics

Computational Screening of Metal–Organic Frameworks for Membrane-Based CO₂/N₂/H₂O Separations: Best Materials for Flue Gas Separation