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

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

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
Pages (from-to)4227-4235
Number of pages9
JournalChemistry of Materials
Volume29
Issue number10
DOIs
Publication statusPublished - May 23 2017

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Density functional theory
Gases
Metals
Caustics
Acids
Binding energy
Flue gases
Infrared spectroscopy
Decomposition
Molecules

ASJC Scopus subject areas

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

Cite this

Interaction of Acid Gases SO2 and NO2 with Coordinatively Unsaturated Metal Organic Frameworks : M-MOF-74 (M = Zn, Mg, Ni, Co). / Tan, Kui; Zuluaga, Sebastian; Wang, Hao; Canepa, Pieremanuele; Soliman, Karim; Cure, Jeremy; Li, Jing; Thonhauser, Timo; Chabal, Yves J.

In: Chemistry of Materials, Vol. 29, No. 10, 23.05.2017, p. 4227-4235.

Research output: Contribution to journalArticle

Tan, Kui ; Zuluaga, Sebastian ; Wang, Hao ; Canepa, Pieremanuele ; Soliman, Karim ; Cure, Jeremy ; Li, Jing ; Thonhauser, Timo ; Chabal, Yves J. / Interaction of Acid Gases SO2 and NO2 with Coordinatively Unsaturated Metal Organic Frameworks : M-MOF-74 (M = Zn, Mg, Ni, Co). In: Chemistry of Materials. 2017 ; Vol. 29, No. 10. pp. 4227-4235.
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