Computational screening of metal-organic frameworks for xenon/krypton separation

Patrick Ryan, Omar K. Farha, Linda J. Broadbelt, Randall Q. Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

149 Scopus citations


A variety of metal-organic frameworks (MOFs) with varying linkers, topologies, pore sizes, and metal atoms were screened for xenon/krypton separation using grand canonical Monte Carlo (GCMC) simulations. The results indicate that small pores with strong adsorption sites are desired to preferentially adsorb xenon over krypton in multicomponent adsorption. However, if the pore size is too small, it can significantly limit overall gas uptake, which is undesirable. Based on our simulations, MOF-505 was identified as a promising material due to its increased xenon selectivity over a wider pressure range compared with other MOFs investigated.

Original languageEnglish (US)
Pages (from-to)1759-1766
Number of pages8
JournalAIChE Journal
Issue number7
StatePublished - Jul 2011


  • Adsorption/gas
  • Molecular
  • Simulation
  • Thermodynamics/statistical

ASJC Scopus subject areas

  • Biotechnology
  • Environmental Engineering
  • General Chemical Engineering


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