Computational exploration of Sarin and simulants adsorption on a series of transition metal embedded graphene

The adsorption of Sarin was systematically explored on a series transition metal (Zinc, Copper, Molybdenum, Vanadium and Chromium) embedded graphene by Density Functional Theory calculations. These computations revealed that carbon systems impregnated with Chromium, to lesser extent, Molybdenum show very high affinity towards this chemical warfare agent. In-depth analysis the interactions in carbon/sarin system delivered an unprecedented understanding mechanism governs capture sarin class materials further envisioning next generation carbon-based adsorbents for military civilian protective devices. As stage, three other molecules, Dimethyl methylphosphonate, Hydrogen Cyanide Cyclohexane were objective identify most reliable simulant accurately strength between real toxic molecules adsorbents.