Interaction of Acid Gases SO2 and NO2 with Coordinatively Unsaturated Metal Organic Frameworks: M-MOF-74 (M = Zn, Mg, Ni, Co)

Kui Tan, Sebastian Zuluaga, Hao Wang, Pieremanuele Canepa, Karim Soliman, Jeremy Cure, Jing Li, Timo Thonhauser, Yves J. Chabal

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In situ infrared spectroscopy and ab initio density functional theory (DFT) calculations are combined to study the interaction of the corrosive gases SO2 and NO2 with metal organic frameworks M-MOF-74 (M = Zn, Mg, Ni, Co). We find that NO2 dissociatively adsorbs into MOF-74 compounds, forming NO and NO3-. The mechanism is unraveled by considering the Zn-MOF-74 system, for which DFT calculations show that a strong NO2-Zn bonding interaction induces a significant weakening of the N-O bond, facilitating the decomposition of the NO2 molecules. In contrast, SO2 is only molecularly adsorbed into MOF-74 with high binding energy (>90 kJ/mol for Mg-MOF-74 and >70 for Zn-MOF-74). This work gives insight into poisoning issues by minor components of flue gases in metal organic frameworks materials.

Original languageEnglish (US)
Pages (from-to)4227-4235
Number of pages9
JournalChemistry of Materials
Issue number10
StatePublished - May 23 2017


All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

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