Monte Carlo Simulations to Examine the Role of Pore Structure on Ambient Air Separation in Metal-Organic Frameworks

Sean M. McIntyre, Bohan Shan, Ruitong Wang, Congwei Zhong, Jichang Liu, Bin Mu

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

MOFs can separate O2/N2 mixtures via various mechanisms, making them a great candidate for many air separation applications. We show that the adsorptive behavior of MOFs can be classified based on whether they contain open metal sites (OMSs) and if those sites form a coordination bond with oxygen molecules. Existing data suggests that OMS MOFs that can bind O2 have high O2/N2 selectivity, while OMS MOFs that cannot form such a bond have increased selectivity toward N2. Monte Carlo simulations show that saturated metal site (SMS) MOFs selectively adsorb O2 based on dispersion forces. Inaccuracies in simulations on nonbinding OMS MOFs are suggested as evidence that there are other nonbinding interactions impacting O2/N2 adsorption in OMS MOFs. Monte Carlo simulations on SMS MOFs are used to define a volume-weighted average pore diameter to establish clear correlations between complex pore size distributions and adsorptive properties.

Original languageEnglish (US)
Pages (from-to)9240-9253
Number of pages14
JournalIndustrial and Engineering Chemistry Research
Volume57
Issue number28
DOIs
StatePublished - Jul 18 2018

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

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