Defects in MOFs: A thorough characterization

Petko St. Petkov, Georgi N. Vayssilov*, Jinxuan Liu, Osama Shekhah, Yuemin Wang, Christof Wöll, Thomas Heine

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

108 Scopus citations


As indicated by nearly perfect XRD data, but challenged by a two-signal IR spectrum of CO guest molecules, it is confirmed by computer simulations and XPS experiments that the most defect-free SURMOFs contain about 4 % defective Cu sites.

Original languageEnglish (US)
Pages (from-to)2025-2029
Number of pages5
Issue number8
StatePublished - Jun 4 2012


  • carbon monoxide
  • defects
  • density functional calculations
  • infrared spectroscopy
  • metal-organic frameworks

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry


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