Selective dynamic separation of Xe and Kr in Co-MOF-74 through strong binding strength between Xe atom and unsaturated Co 2+ site

Seung Joon Lee, Ki Chul Kim, Tae Ung Yoon, Min Bum Kim, Youn-Sang Bae

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

From pure experimental isotherms and ideal adsorbed solution theory (IAST), we confirmed a recent report that Co-MOF-74 provides the highest Xe uptake as well as the highest Xe/Kr selectivity among the three M-MOF-74 series (M = Co, Mg, and Zn). From breakthrough experiments, we then showed the first demonstration of the potential of Co-MOF-74 for Xe/Kr separations under mixture flow conditions. Remarkably, the experimental breakthrough curves for three consecutive cycles are essentially unchanged even if the column was regenerated under helium flows at room temperature between each cycle. Isosteric heat of adsorption (Q st ) for Xe, adsorbed Xe molecules per metal, and binding strengths and electronic density of states (DOS) analyses from first principles calculations all indicate that unsaturated Co 2+ sites attract Xe more strongly than do unsaturated Mg 2+ and Zn 2+ sites. The DOS analyses show that the d orbital of the Co 2+ is the main contributors for the strong interaction. These results suggest that Co-MOF-74 is a promising adsorbent for separations of Xe and Kr.

Original languageEnglish
Pages (from-to)284-291
Number of pages8
JournalMicroporous and Mesoporous Materials
Volume236
DOIs
Publication statusPublished - 2016 Dec 1

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Atoms
Helium
cycles
Electronic density of states
adsorbents
Adsorbents
Isotherms
atoms
isotherms
Demonstrations
selectivity
Metals
helium
Adsorption
orbitals
heat
Molecules
adsorption
room temperature
curves

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials

Cite this

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title = "Selective dynamic separation of Xe and Kr in Co-MOF-74 through strong binding strength between Xe atom and unsaturated Co 2+ site",
abstract = "From pure experimental isotherms and ideal adsorbed solution theory (IAST), we confirmed a recent report that Co-MOF-74 provides the highest Xe uptake as well as the highest Xe/Kr selectivity among the three M-MOF-74 series (M = Co, Mg, and Zn). From breakthrough experiments, we then showed the first demonstration of the potential of Co-MOF-74 for Xe/Kr separations under mixture flow conditions. Remarkably, the experimental breakthrough curves for three consecutive cycles are essentially unchanged even if the column was regenerated under helium flows at room temperature between each cycle. Isosteric heat of adsorption (Q st ) for Xe, adsorbed Xe molecules per metal, and binding strengths and electronic density of states (DOS) analyses from first principles calculations all indicate that unsaturated Co 2+ sites attract Xe more strongly than do unsaturated Mg 2+ and Zn 2+ sites. The DOS analyses show that the d orbital of the Co 2+ is the main contributors for the strong interaction. These results suggest that Co-MOF-74 is a promising adsorbent for separations of Xe and Kr.",
author = "Lee, {Seung Joon} and Kim, {Ki Chul} and Yoon, {Tae Ung} and Kim, {Min Bum} and Youn-Sang Bae",
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Selective dynamic separation of Xe and Kr in Co-MOF-74 through strong binding strength between Xe atom and unsaturated Co 2+ site . / Lee, Seung Joon; Kim, Ki Chul; Yoon, Tae Ung; Kim, Min Bum; Bae, Youn-Sang.

In: Microporous and Mesoporous Materials, Vol. 236, 01.12.2016, p. 284-291.

Research output: Contribution to journalArticle

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AU - Kim, Min Bum

AU - Bae, Youn-Sang

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AB - From pure experimental isotherms and ideal adsorbed solution theory (IAST), we confirmed a recent report that Co-MOF-74 provides the highest Xe uptake as well as the highest Xe/Kr selectivity among the three M-MOF-74 series (M = Co, Mg, and Zn). From breakthrough experiments, we then showed the first demonstration of the potential of Co-MOF-74 for Xe/Kr separations under mixture flow conditions. Remarkably, the experimental breakthrough curves for three consecutive cycles are essentially unchanged even if the column was regenerated under helium flows at room temperature between each cycle. Isosteric heat of adsorption (Q st ) for Xe, adsorbed Xe molecules per metal, and binding strengths and electronic density of states (DOS) analyses from first principles calculations all indicate that unsaturated Co 2+ sites attract Xe more strongly than do unsaturated Mg 2+ and Zn 2+ sites. The DOS analyses show that the d orbital of the Co 2+ is the main contributors for the strong interaction. These results suggest that Co-MOF-74 is a promising adsorbent for separations of Xe and Kr.

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