Metal-organic frameworks (MOFs) offer exciting potential as catalysts by combining porosity, well-defined crystal structures, isolated metal oxide clusters, and tunable linkers. While significant research has focused on developing MOF-based catalysts, little is known about the fundamental interactions that occur between MOFs and reactant gases. These interactions can greatly affect the overall rate of reaction, selectivity, and turnover frequency for catalytic processes. Our work employs ultrahigh vacuum surface science techniques to interrogate the adsorption mechanism, diffusion rate, and desorption energetics of adsorbates within MOFs. In the case of the chemical warfare agent simulant 2-chloroethyl ethyl sulfide (2-CEES) uptake within UiO-66, IR spectra revealed the formation of hydrogen bonds between the inorganic node of the MOF and 2-CEES. Temperature-programmed desorption (TPD) experiments, combined with stochastic simulations and isothermal diffusion measurements, provides detailed insight into the diffusivity, activation energy for diffusion, and activation energy for desorption from the MOF. This multi-component approach can be applied to study a variety of gas interactions within porous systems and ultimately aid in developing a complete understating of heterogeneous chemistry at the gas-MOF interface.

Uptake and diffusion of chemical warfare agent simulants in Zr<sub>6</sub>-based MOFs

254th National Meeting (2017)

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Uptake and diffusion of chemical warfare agent simulants in Zr6-based MOFs

Uptake and diffusion of chemical warfare agent simulants in Zr₆-based MOFs