▎ 摘　　要

The growing use of pesticides is a cause of major concern because it poses harm not only to the environment but to human health as well. Chloropicrin (PS) is a volatile organic compound (VOC) used as a fumigant and is hence harmful to the atmosphere and needs to be removed before it can cause any harm. Graphene-based materials have been widely used as decontaminants because of their unique structure and properties. Here we have explored the interaction of not only pristine graphene (PG) but also some of its modified forms using periodic density functional (DF) calculations with dispersion corrections (DFT-D). Several possible modes of adsorption have been explored in each case. The pesticide is only physisorbed on pristine graphene. Doping with boron leads to a further decrease in the adsorption energy, but doping with nitrogen has the opposite effect, leading to a substantial increase in the adsorption energy, but it is still physisorption with no formation of bonds. Doping with BN also leads to negligible adsorption energy. Doping with a stronger n-type dopant, Fe, was also considered, and in this case, there is chemisorption, one C-Cl bond dissociating and the Cl getting attached to the Fe atom. Finally, decoration with a small Fe-4 cluster led to the strongest chemisorption, the pesticide getting completely dissociated. We also considered the effect of decreasing number of halogen atoms and change in the halogen on the adsorption on Fe-4-decorated graphene.