Much effort has been focused on developing materials and sorbents for decontamination of chemical warfare agents (CWAs); however, CWAs can have different reactivity and decomposition pathways, making it difficult to find an all-in-one decontamination solution. Zirconium hydroxide (Zr(OH)4) has excellent sorption properties and wide-ranging reactivity towards numerous types of CWA and simulants. This reactivity has been attributed to a combination of diverse surface hydroxyl species (terminal, bridging, etc.) and under-coordinated Zr defects. Unfortunately, these promising preliminary results were often obtained under pristine and unrealistic operating conditions in which the potential impact of atmospheric components (e.g. H2O and CO2) and trace contaminants (e.g. NOx, SO2, H2S and various hydrocarbons) was not a factor. A more complete picture of the reactivity under operando conditions is necessary to evaluate the potential field use of Zr(OH)4 for CWA decontamination. We couple insights from theory with a suite of operando infrared spectroscopy techniques to probe the Zr(OH)4 surface, at ambient pressure, under atmospheric components such as humidity and CO2. Contaminated surfaces are then exposed to a sarin CWA simulant, DMMP, to evaluate the impact of these adsorbed surface contaminants on the decomposition performance of Zr(OH)4.

Understanding the role of atmospheric surface adsorbates on the chemical reactivity of zirconium hydroxide nanopowders using Operando vibrational spectroscopy

253rd National Meeting (2017)

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