Organophosphonates, including chemical warfare agents (CWAs), are known to bind to metal oxides through phosphoryl and oxo groups, hence their use in the commercial ASZM-TEDA gas filtration material. Less known are the organophosphonate decomposition processes on metal oxides. Furthermore, there is little study on the effect of atmospheric gases on the binding and decomposition of these molecules on the filter materials. Ambient pressure X-ray photoelectron spectroscopy is ideal to quantify adsorption and identify decomposition products in controlled gas environments. The adsorption of dimethyl methylphosphonate (DMMP) on CuOx and MoOx, two components of the ASZM-TEDA filtration material, was studied under operando conditions with these techniques by varying partial pressure conditions. The results were interpreted with the aid of density functional theory (DFT) calculations. The oxidation state of the metal influences the decomposition products. In general, more reduced oxidation states generate more reduced products, including unprecedented atomic phosphorus on Cu2O. The effect of atmospheric gases, including water, octane, NO2, CO, and CO2, on the metal oxides and implications for DMMP adsorption was also investigated. While these gases did not affect the amount of DMMP adsorption, the decomposition is decreased. These studies pave the way for the design of new materials and benchmarked DFT studies of CWA on metal oxide surfaces.

Ambient pressure X-ray photoelectron spectroscopy of DMMP adsorption and decomposition on metal oxides

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.