The adsorption, reactivity, and desorption dynamics of chemical warfare agents (CWAs) within sorbents and at catalyst materials play a critical role in developing strategies for CWA remediation as well as soldier and first responder protection. We have developed an experimental program aimed at building an understanding of CWA surface chemistry on or within a variety of materials ranging from metal-oxide supported clusters to metal-organic frameworks (MOFs). Our studies are facilitated by coupling ultrahigh-vacuum surface science with precision vaporous dosing capabilities. Surface-bound adsorbates are monitored <i>in situ</i> with infrared spectroscopy while gas-phase products are simultaneously tracked with a quadrupole mass spectrometer. This presentation will describe how isothermal, isobaric, and temperature-programmed desorption studies are providing detailed insight into the uptake and transport of bis(2-chloroethyl) sulfide (mustard gas) through complex materials. Importantly, we find that mustard gas binds to bridging hydroxyl groups at the metal-oxide nodes of the MOF, UiO-66. However, the narrow (relative to the CWA) pore aperture size for UiO-66 limits the overall transport rate. MOFs with larger pore apertures, such as UiO-67 and NU-1000, exhibit significantly larger diffusivities and lower activation energies for diffusion.

Infrared spectroscopic investigations of chemical warfare agent uptake, binding, and transport within Zr(IV) MOFs

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.