A combined computational and experimental study of high pressure and supercritical CO2 adsorption on Basolite MOFs

Erhan Deniz, Ferdi Karadas, Hasmukh A. Patel, Santiago Aparicio, Cafer T. Yavuz, Mert Atilhan

Research output: Contribution to journalArticlepeer-review

33 Scopus citations

Abstract

Metal organic frameworks (such as commercial Basolite®) display significant promise for CO2 capture and storage. Here, in order to monitor CO2 capture of Basolite®, we combined high pressure CO2 adsorption with high-pressure FTIR and Monte Carlo simulations. We found that Basolite® C300 show an unprecedented rise in capture capacity above 25 bars, as predicted by the DFT calculations. Adsorption isotherms were measured up to 200 bar using a state-of-the-art magnetic suspension balance, and in-situ FTIR studies as a function of pressure allowed characterizing the preferential adsorption sites, and their occupancy with increasing pressure. Monte Carlo molecular simulations were used to infer nanoscopic information of the adsorption mechanism, showing the sorbent-CO2 interactions from structural and energetic viewpoints. © 2013 Elsevier Inc. All rights reserved.
Original languageEnglish (US)
Pages (from-to)34-42
Number of pages9
JournalMicroporous and Mesoporous Materials
Volume175
DOIs
StatePublished - Apr 22 2013
Externally publishedYes

ASJC Scopus subject areas

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

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