Adsorption and decomposition of sarin on zinc oxide surfaces

CHED 942

Jonathan P. Olson, olsonj1@citadel.edu and Michael J. Dorko, dorkom1@citadel.edu. Department of Chemistry, The Citadel, 171 Moultrie St., Charleston, SC 29409
Currently, 182 nations have ratified the Chemical Weapons Convention treaty of 1993 which states that 100% of all declared global stockpiles of chemical warfare agents must be destroyed by April 2007. As of July 2007, only 33% of reported stockpiles have been destroyed with many projections predicting 100% elimination not until the early 2020s. Research on efficient methods of disposal is pressing. Sarin has the ability to remain on surfaces making any release of the chemical a lasting danger. The adsorption and interaction of sarin on polar and non-polar zinc oxide surfaces will be studied using Møller-Plesset Perturbation Theory (MP2) and Density Functional Theory (DFT). From the interaction data obtained, it will be possible to determine the binding energy and geometry of sarin on these surfaces as well as possible decomposition pathways. This knowledge will be useful in developing sensors and coatings used for the detection and destruction of sarin.