▎ 摘　　要

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