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

Research output: Contribution to journalArticlepeer-review


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 languageEnglish
Pages (from-to)43637-43645
Number of pages9
JournalACS Applied Materials and Interfaces
Issue number38
Publication statusPublished - 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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