An ethane-trapping Zn (II) cluster-based metal-organic framework with suitable pockets for efficient ethane/ethylene separation

Yan Zhang, Shangyong Zhou, Xing Liu, Peixin Zhang, Zhihong Yan, Jianguo Hu, Ziqi Wei, Lihua Chen, Jun Wang, Shuguang Deng

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Efficient separation of ethane (C2H6) from ethylene (C2H4) using C2H6-selective adsorbents is more efficient but challenging due to their similar physical and chemical properties. Herein, we report a Zn (II) cluster-based metal-organic framework, Zn4O(NTB)2, with suitable cavity pockets and favorable adsorption sites for the reverse capture of C2H6 from C2H6/C2H4 mixtures. Both high C2H6 uptake (2.83 mmol g−1) and C2H6/C2H4 selectivity (2.06) at 273 K and 1 bar was achieved, outperforming many top-ranking C2H6-selective adsorbents. Moreover, dispersion-corrected density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulation revealed that C–H···O and C–H···π interactions are formed with C2H6 in the suitable pockets with saturated Zn clusters and nonpolar pore surfaces. Dynamic breakthrough experiments demonstrated its practical separation performances with various gas-mixture compositions and those containing water vapor.

Original languageEnglish (US)
Article number122011
JournalSeparation and Purification Technology
Volume301
DOIs
StatePublished - Nov 15 2022
Externally publishedYes

Keywords

  • CH-selective
  • CH/CH separation
  • Cavity pockets
  • Metal-organic framework

ASJC Scopus subject areas

  • Analytical Chemistry
  • Filtration and Separation

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