High-Performance Adsorbent for Ethane/Ethylene Separation Selected through the Computational Screening of Aluminum-Based Metal-Organic Frameworks

Donghyun Kim; Donghui Jo; Ji Woong Yoon; Su Kyung Lee; Kyung Ho Cho; Youn Sang Bae; U. Hwang Lee

doi:10.1021/acsami.2c13905

High-Performance Adsorbent for Ethane/Ethylene Separation Selected through the Computational Screening of Aluminum-Based Metal-Organic Frameworks

Donghyun Kim, Donghui Jo, Ji Woong Yoon, Su Kyung Lee, Kyung Ho Cho, Youn Sang Bae, U. Hwang Lee

Department of Chemical and Biomolecular Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

The development of a high-performance ethane (C2H6)-selective adsorbent for the separation of ethane/ethylene (C2H6/C2H4) gas mixtures has been investigated for high-efficiency adsorption-based gas separation. Herein, we investigated Al-based metal-organic frameworks (MOFs) to identify an efficient C2H6-selective adsorbent (CAU-11), supported by a computational simulation study. CAU-11 exhibited numerous advantageous properties (such as low material cost, structural robustness, high reaction yield, and high C2H6/C2H4 selectivity) compared to other Al-based MOFs, indicating immense potential as a C2H6-selective adsorbent. CAU-11 exhibited preferential C2H6 adsorption in single-component gas adsorption experiments, and its predicted ideal adsorption solution theory selectivity of C2H6/C2H4 was over 2.1, consistent with the simulation analysis. Dynamic breakthrough experiments using representative compositions of the C2H6/C2H4 gas mixture confirmed the excellent separation ability of CAU-11; it produced high-purity C2H4 (>99.95%) with productivity values of 0.79 and 2.02 mol L-1 while repeating the cyclic experiment with 1:1 and 1:15 v/v C2H6/C2H4 gas mixtures, respectively, at 298 K and 1 bar. The high C2H6/C2H4 separation ability of CAU-11 could be attributed to its non-polar pore environment and optimum pore dimensions which strengthen the interaction of its pores (via C-H···πinteractions) with C2H6 to a greater extent than with C2H4.

Original language	English
Pages (from-to)	43637-43645
Number of pages	9
Journal	ACS Applied Materials and Interfaces
Volume	14
Issue number	38
DOIs	https://doi.org/10.1021/acsami.2c13905
Publication status	Published - 2022 Sept 28

Bibliographical note

Funding Information:
This work was financially supported by project No SI2212-20 (energy-saving process and technology of chemical production for response to climate change) by the Korea Research Institute of Chemical Technology (KRICT).

Publisher Copyright:
© 2022 American Chemical Society.

All Science Journal Classification (ASJC) codes

Materials Science(all)

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10.1021/acsami.2c13905

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title = "High-Performance Adsorbent for Ethane/Ethylene Separation Selected through the Computational Screening of Aluminum-Based Metal-Organic Frameworks",

abstract = "The development of a high-performance ethane (C2H6)-selective adsorbent for the separation of ethane/ethylene (C2H6/C2H4) gas mixtures has been investigated for high-efficiency adsorption-based gas separation. Herein, we investigated Al-based metal-organic frameworks (MOFs) to identify an efficient C2H6-selective adsorbent (CAU-11), supported by a computational simulation study. CAU-11 exhibited numerous advantageous properties (such as low material cost, structural robustness, high reaction yield, and high C2H6/C2H4 selectivity) compared to other Al-based MOFs, indicating immense potential as a C2H6-selective adsorbent. CAU-11 exhibited preferential C2H6 adsorption in single-component gas adsorption experiments, and its predicted ideal adsorption solution theory selectivity of C2H6/C2H4 was over 2.1, consistent with the simulation analysis. Dynamic breakthrough experiments using representative compositions of the C2H6/C2H4 gas mixture confirmed the excellent separation ability of CAU-11; it produced high-purity C2H4 (>99.95%) with productivity values of 0.79 and 2.02 mol L-1 while repeating the cyclic experiment with 1:1 and 1:15 v/v C2H6/C2H4 gas mixtures, respectively, at 298 K and 1 bar. The high C2H6/C2H4 separation ability of CAU-11 could be attributed to its non-polar pore environment and optimum pore dimensions which strengthen the interaction of its pores (via C-H···πinteractions) with C2H6 to a greater extent than with C2H4.",

author = "Donghyun Kim and Donghui Jo and Yoon, {Ji Woong} and Lee, {Su Kyung} and Cho, {Kyung Ho} and Bae, {Youn Sang} and Lee, {U. Hwang}",

note = "Funding Information: This work was financially supported by project No SI2212-20 (energy-saving process and technology of chemical production for response to climate change) by the Korea Research Institute of Chemical Technology (KRICT). Publisher Copyright: {\textcopyright} 2022 American Chemical Society.",

year = "2022",

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doi = "10.1021/acsami.2c13905",

language = "English",

volume = "14",

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journal = "ACS applied materials & interfaces",

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AU - Kim, Donghyun

AU - Jo, Donghui

AU - Yoon, Ji Woong

AU - Lee, Su Kyung

AU - Cho, Kyung Ho

AU - Bae, Youn Sang

AU - Lee, U. Hwang

N1 - Funding Information: This work was financially supported by project No SI2212-20 (energy-saving process and technology of chemical production for response to climate change) by the Korea Research Institute of Chemical Technology (KRICT). Publisher Copyright: © 2022 American Chemical Society.

PY - 2022/9/28

Y1 - 2022/9/28

N2 - The development of a high-performance ethane (C2H6)-selective adsorbent for the separation of ethane/ethylene (C2H6/C2H4) gas mixtures has been investigated for high-efficiency adsorption-based gas separation. Herein, we investigated Al-based metal-organic frameworks (MOFs) to identify an efficient C2H6-selective adsorbent (CAU-11), supported by a computational simulation study. CAU-11 exhibited numerous advantageous properties (such as low material cost, structural robustness, high reaction yield, and high C2H6/C2H4 selectivity) compared to other Al-based MOFs, indicating immense potential as a C2H6-selective adsorbent. CAU-11 exhibited preferential C2H6 adsorption in single-component gas adsorption experiments, and its predicted ideal adsorption solution theory selectivity of C2H6/C2H4 was over 2.1, consistent with the simulation analysis. Dynamic breakthrough experiments using representative compositions of the C2H6/C2H4 gas mixture confirmed the excellent separation ability of CAU-11; it produced high-purity C2H4 (>99.95%) with productivity values of 0.79 and 2.02 mol L-1 while repeating the cyclic experiment with 1:1 and 1:15 v/v C2H6/C2H4 gas mixtures, respectively, at 298 K and 1 bar. The high C2H6/C2H4 separation ability of CAU-11 could be attributed to its non-polar pore environment and optimum pore dimensions which strengthen the interaction of its pores (via C-H···πinteractions) with C2H6 to a greater extent than with C2H4.

AB - The development of a high-performance ethane (C2H6)-selective adsorbent for the separation of ethane/ethylene (C2H6/C2H4) gas mixtures has been investigated for high-efficiency adsorption-based gas separation. Herein, we investigated Al-based metal-organic frameworks (MOFs) to identify an efficient C2H6-selective adsorbent (CAU-11), supported by a computational simulation study. CAU-11 exhibited numerous advantageous properties (such as low material cost, structural robustness, high reaction yield, and high C2H6/C2H4 selectivity) compared to other Al-based MOFs, indicating immense potential as a C2H6-selective adsorbent. CAU-11 exhibited preferential C2H6 adsorption in single-component gas adsorption experiments, and its predicted ideal adsorption solution theory selectivity of C2H6/C2H4 was over 2.1, consistent with the simulation analysis. Dynamic breakthrough experiments using representative compositions of the C2H6/C2H4 gas mixture confirmed the excellent separation ability of CAU-11; it produced high-purity C2H4 (>99.95%) with productivity values of 0.79 and 2.02 mol L-1 while repeating the cyclic experiment with 1:1 and 1:15 v/v C2H6/C2H4 gas mixtures, respectively, at 298 K and 1 bar. The high C2H6/C2H4 separation ability of CAU-11 could be attributed to its non-polar pore environment and optimum pore dimensions which strengthen the interaction of its pores (via C-H···πinteractions) with C2H6 to a greater extent than with C2H4.

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JO - ACS applied materials & interfaces

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IS - 38

ER -

High-Performance Adsorbent for Ethane/Ethylene Separation Selected through the Computational Screening of Aluminum-Based Metal-Organic Frameworks

Abstract

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