▎ 摘　　要

Phosgene derivatives and chloromethyl chloroformate are chlorinated organic compounds, which are toxic in nature and are used as chemical warfare agents and for the synthesis of other organic compounds. In this work, the different modes of adsorption of these toxic molecules on pristine graphene and Fe-4-decorated graphene have been studied. It has been found that physisorption of these adsorbates occurs on pristine graphene, but when graphene is decorated with a Fe-4-cluster, dissociative adsorption takes place and the adsorption energy and charge transfer increase. After Fe-4-cluster decoration, the surface exhibits magnetic character and its band gap decreases. The magnetic properties of the surface, before and after adsorption, have been studied using density of states (DOS)/partial density of states (PDOS) and electron density difference plots and it is found that the band gap increases after adsorption of the adsorbates. (C) 2020 Elsevier Inc. All rights reserved.