Screening CO 2/N 2 selectivity in metal-organic frameworks using Monte Carlo simulations and ideal adsorbed solution theory

Allison N. Dickey, A. Özgür Yazaydin, Richard R. Willis, Randall Q Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticle

34 Scopus citations

Abstract

Selective adsorption of CO 2 over N 2 is important in the design and selection of adsorbents such as metal-organic frameworks (MOFs) for CO 2 capture and sequestration. In this work, single-component and mixture adsorption isotherms were calculated in MOFs using grand canonical Monte Carlo (GCMC) simulations at conditions relevant for CO 2 capture from flue gas. Mixture results predicted from single-component isotherms plus ideal adsorbed solution theory (IAST) agree well with those calculated from full GCMC mixture simulations. This suggests that IAST can be used for preliminary screening of MOFs for CO 2 capture as an alternative to more time-consuming mixture simulations or experiments.

Original languageEnglish (US)
Pages (from-to)825-832
Number of pages8
JournalCanadian Journal of Chemical Engineering
Volume90
Issue number4
DOIs
StatePublished - Aug 1 2012

Keywords

  • Adsorption
  • Carbon dioxide
  • Metal-organic framework
  • Selectivity

ASJC Scopus subject areas

  • Chemical Engineering(all)

Fingerprint Dive into the research topics of 'Screening CO <sub>2</sub>/N <sub>2</sub> selectivity in metal-organic frameworks using Monte Carlo simulations and ideal adsorbed solution theory'. Together they form a unique fingerprint.

  • Cite this