Adsorption of phosgene gas and its derivatives and
chloromethyl chloroformate on pristine and Fe4-decorated
graphene: A DFT-D study
Jogender & Rita Kakkar*
Computational Chemistry Laboratory, Department of Chemistry, University of Delhi, Delhi-110007,
India
*Email ID: rkakkar@chemistry.du.ac.in, Tel. No.: +91-11-27666313
Abstract
Some chlorinated organic compounds, such as phosgene gas and its derivatives and chloromethyl
chloroformate, are toxic in nature. They are also used as chemical warfare agents and for the
synthesis of other organic compounds. In this work, DFT (density functional theory) studies have
been performed to study different modes of adsorption of these toxic molecules on graphene and
Fe4-decorated graphene. It has been found that physisorption occurs on pristine graphene, but
dissociative adsorption takes place on Fe4-decorated graphene. Strong adsorption on Fe4graphene is proved by the observed high charge transfer and highly negative adsorption energy.
The magnetic character and spin density plot of Fe4-graphene have also been studied. Electron
density difference plots of Fe4-graphene after adsorption were studied. Density of states (DOS) /
partial density of states (PDOS) plots before and after adsorption show that the band gap
increases on adsorption of the adsorbate.