▎ 摘　　要

Competitive adsorption of two major Chemical Warfare agents (CWAs), soman and sarin, was explored on a multi-site embedded graphene model integrating transition metal atoms (Cr, V and Zn). Ab-initio Molecular Dynamics simulations were performed to determine the most probable configurations of these CWAs on the graphene substrate. Further Density Functional Theory geometry optimizations revealed that both soman and sarin adopt a single-adduct configuration on a metal site whatever the nature of metal pairs considered, a scenario similar to that encountered for graphene embedding only 1 metal site. This result strongly suggests that each metal site present in real activated carbons is effective for the capture of these CWAs. To understand the effect of humidity, which is a major shortcoming in the field of air protector devices, further calculations were carried out in the presence of water molecules. We demonstrated that water does not dramatically impact the strength of interactions between these CWAs and both Cr and V metals while there is a substantial drop in the case of Zn metals. This trend was explained in light of further electronic analysis. This conclusion suggests that the use of Cr or V metal enables to maintain an efficient capture of CWAs under humidity while for Zn it is far to be the case.