Our work focuses on probing the fundamental interactions that govern metal-organic framework (MOF)–based strategies for the decontamination of chemical warfare agents (CWAs). Using ultrahigh vacuum surface science techniques, the adsorption mechanism, diffusion kinetics, and desorption energetics of CWA simulants on Zr6-based MOFs were studied. In the case of 2-chloroethyl ethyl sulfide (2-CEES–a simulant for mustard gas) uptake within Zr6–based MOFs, in situ infrared spectroscopy revealed the formation of hydrogen bonds between the inorganic secondary building units and 2-CEES. Isothermal diffusion experiments and temperature-programmed desorption (TPD) experiments were combined to develop a detailed understanding of the diffusivity and activation energies for diffusion and desorption from the MOFs. In an effort to predict how Zr–MOF sorbents and catalysts will perform under ambient conditions in the presence of environmental and battlefield contaminants, small molecule (CO, CO2, SO2, NO2, O3 and H2O) interactions with Zr-MOFs were studied. Together with ambient pressure in situ experiments that track MOF–simulant chemistry in the presence of the background gases, these studies are providing the groundwork for advanced in operando experiments currently underway in other laboratories.

Chemical warfare agent simulant interactions of Zr-MOFs and the effects of battlefield contaminants on CWA uptake: From fundamental studies to applied research

256th National Meeting (2018)

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