Methane adsorption in metal-organic frameworks containing nanographene linkers: A computational study

Elena Bichoutskaia*, Mikhail Suetin, Michelle Bound, Yong Yan, Martin Schröder

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

Metal-organic framework (MOF) materials are known to be amenable to expansion through elongation of the parent organic linker. For a family of model (3,24)-connected MOFs with the rht topology, in which the central part of organic linker comprises a hexabenzocoronene unit, the effect of the linker type and length on their structural and gas adsorption properties is studied computationally. The obtained results compare favorably with known MOF materials of similar structure and topology. We find that the presence of a flat nanographene-like central core increases the geometric surface area of the frameworks, sustains additional benzene rings, and promotes linker elongation and the efficient occupation of the void space by guest molecules. This provides a viable linker modification method with potential for enhancement of uptake for methane and other gas molecules.

Original languageEnglish (US)
Pages (from-to)15573-15580
Number of pages8
JournalJournal of Physical Chemistry C
Volume118
Issue number29
DOIs
StatePublished - Jul 24 2014

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

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