Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-Based Metal-Organic Frameworks

Mohammad R. Momeni, Chris Cramer

Research output: Contribution to journalArticle

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Abstract

Recent experimental studies on ZrIV-based metal-organic frameworks (MOFs) have shown the extraordinary effectiveness of these porous materials for the detoxification of phosphorus-based chemical warfare agents (CWAs). However, pressing challenges remain with respect to characterizing these catalytic processes both at the molecular and crystalline levels. We here use theory to compare the reactivity of different zirconium-based MOFs for the catalytic hydrolysis of the CWA sarin, using both periodic and cluster modeling. We consider both hydrated and dehydrated secondary building units, as well as linker functionalized MOFs, to more fully understand and rationalize available experimental findings as well as to enable concrete predictions for achieving higher activities for the decomposition of CWAs.

Original languageEnglish (US)
Pages (from-to)18435-18439
Number of pages5
JournalACS Applied Materials and Interfaces
Volume10
Issue number22
DOIs
StatePublished - Jun 6 2018

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Keywords

  • chemical warfare agent
  • functionalized MOFs
  • heterogeneous catalysis
  • hydrolysis
  • metal-organic framework (MOF)
  • sarin

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