Adsorption and Destruction of the G-Series Nerve Agent Simulant Dimethyl Methylphosphonate on Zinc Oxide

Organophosphorus chemical warfare agents (CWAs) are extremely toxic compounds that are nominally mitigated with gas mask filtration employing metal oxide impregnated activated carbon filtration material. To develop more effective sorbents, it is important to understand the surface chemistry between these organophosphorus compounds and the individual components that make up these filtration materials. In this study, density functional theory (DFT) and Fourier transform infrared spectroscopy (FTIR) were employed to investigate the adsorption and decomposition mechanisms between a sarin simulant molecule, dimethyl methylphosphonate (DMMP), and zinc oxide, which is a component found in current filtration materials. Theoretical calculations show that DMMP readily adsorbs to a pristine and hydroxylated ZnO (1010) surface with average adsorption energies of 132 and 65 kJ mol–1, respectively. Experimental diffuse reflectance fourier transform infrared spectroscopy (DRIFTS) reveals that ZnO adsorbs water and read...