DFT study of carbaryl pesticide adsorption on vacancy and nitrogen-doped graphene decorated with platinum clusters

In the present work, the adsorption of carbaryl (CBL) on the modified graphene substrates has been studied by density functional theory (DFT) for the purpose of water remediation. Carbaryl is a carbamate pesticide used worldwide and has been reported as a potential carcinogen. It has been found that CBL adsorption on pristine graphene is endothermic and highly unfavorable. Further results show that the introduction of vacancy defects and Pt clusters significantly improves the reactivity of the graphene substrates towards the carbaryl molecule. The electron density difference plots give overview of the adsorption behavior of CBL and partial density of states (PDOS) give insights into the magnetic character exhibited by substrates after decorating with the cluster. This study reveals the suitability of Pt-decorated graphene substrates as adsorbents for the removal of CBL pesticide.