cm0c00986_si_001.pdf (1.9 MB)
Uncovering the Role of Metal–Organic Framework Topology on the Capture and Reactivity of Chemical Warfare Agents
journal contribution
posted on 2020-05-22, 17:03 authored by Florencia
A. Son, Megan C. Wasson, Timur Islamoglu, Zhijie Chen, Xinyi Gong, Sylvia L. Hanna, Jiafei Lyu, Xingjie Wang, Karam B. Idrees, John J. Mahle, Gregory W. Peterson, Omar K. FarhaChemical
warfare agents (CWAs), such as sarin and sulfur mustard,
continue to be a threat due to their high toxicity coupled with worldwide
usage. Metal–organic frameworks (MOFs) are efficient materials
for the adsorption and detoxification of CWAs because of their high
porosity and tunable reactivity. MOFs can be utilized as adsorbents
designed to have high uptake of these compounds, allowing time for
the degradation of the CWAs into benign moieties. In this study, ten
Zr MOFs differing in surface area/pore volume, secondary building
unit (SBU) connectivity, pore functionalization, and open metal sites
were examined for the adsorption of sarin gas and 2-chloroethyl ethyl
sulfide, a sulfur mustard simulant. We observed the CWA loading across
the series of MOFs to elucidate the significance of each factor on
the capture of the substrates. High surface areas/pore volumes and
increased hydrogen-bonding interactions were influential toward the
increased uptake of both GB and CEES. Because of the presence of more
active sites per unit volume, UiO-66, defective UiO-66, and MOF-808
were found to have the highest reactivities toward GB. With the results
obtained from this study, different topologies can be utilized based
on the targeted application.