New Functionalized Metal-Organic Frameworks MIL-47-X (X = -Cl, -Br, -CH3, -CF3, -OH, -OCH3): Synthesis, Characterization, and CO2 Adsorption Properties

Shyam Biswas, Danny E. P. Vanpoucke, Toon Verstraelen, Matthias Vandichel, Sarah Couck, Karen Leus, Ying-Ya Liu, Michel Waroquier, Veronique Van Speybroeck, Joeri F. M. Denayer, Pascal Van der Voort*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Original languageEnglish
Pages (from-to)22784-22796
Number of pages13
JournalJournal of Physical Chemistry C
Volume117
Issue number44
DOIs
Publication statusPublished - 7 Nov 2013

Keywords

  • EXTENDING HIRSHFELD-I
  • CARBON-DIOXIDE
  • AB-INITIO
  • MOLECULAR-DYNAMICS
  • POROUS SOLIDS
  • FORCE-FIELD
  • SEPARATION
  • FLEXIBILITY
  • SIMULATION
  • MIL-53

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