A van der Waals density functional study of chloroform and other trihalomethanes on graphene

Artikel i vetenskaplig tidskrift, 2012

A computational study of chloroform (CHCl3) and other trihalomethanes (THMs) adsorbed on graphene is presented. The study uses the van der Waals density functional method to obtain ad- sorption energies and adsorption structures for these molecules of environmental concern. In this study, chloroform is found to adsorb with the H atom pointing away from graphene, with adsorption energy 357 meV (34.4 kJ/mol). For the other THMs studied the calculated adsorption energy values vary from 206 meV (19.9 kJ/mol) for fluoroform (CHF3) to 404 meV (39.0 kJ/mol) for bromoform (CHBr3). The corrugation of graphene as seen by the THMs is small, the difference in adsorption energy along the graphene plane is less than 6 meV for chloroform.