A van der Waals density functional study of chloroform and other trihalomethanes on graphene
Journal article, 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.


Joel Åkesson


Oskar Sundborg


Olof Wahlström


Elsebeth Schröder

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Journal of Chemical Physics

0021-9606 (ISSN) 1089-7690 (eISSN)

Vol. 137 17 174702- 174702

Atomic-scale theory methods for sparse and soft matter

Swedish Research Council (VR), 2011-01-01 -- 2013-12-31.

Areas of Advance

Nanoscience and Nanotechnology (SO 2010-2017, EI 2018-)

Life Science Engineering (2010-2018)

Materials Science

Subject Categories

Physical Chemistry

Theoretical Chemistry

Water Treatment

Condensed Matter Physics


Basic sciences


C3SE (Chalmers Centre for Computational Science and Engineering)

Learning and teaching

Pedagogical work



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8/3/2020 1