Adsorption and destruction of nerve agent sarin and its simulant DMMP on zinc oxide

Discovery and design of new filter materials requires an atomistic level understanding of how these materials interact with toxic agents. High toxicity of chemical warfare agents (CWAs) is the main barrier for experimental study of these compounds which hinders the search for improved filter materials. To fill the gaps in the understanding of CWA interactions with existing and potential filter materials, relatively benign simulant compounds are usually used to replace toxic CWAs. Despite structural similarity of the simulants with real chemical agents the questions have been frequently raised about the reliability of the results obtained for CWA simulants and ability to extrapolate these results to real toxins. Here we report results of our joint DRIFTS, FTIR and DFT study of adsorption and destruction of dimethyl methylphosphonate (DMMP) simulant molecule on ZnO nanoparticles. The synergy between theory and experiment enables further DFT modeling of interactions of the nerve agent sarin with pristine and hydroxylated ZnO surfaces. Results of this work provide new important details on mechanisms and kinetics of destruction of these compounds on ZnO.