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.

Author

Joel Åkesson

Hulebäcksgymnasiet

Oskar Sundborg

Hulebäcksgymnasiet

Olof Wahlström

Hulebäcksgymnasiet

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

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

Learning and teaching

Pedagogical work

DOI

10.1063/1.4764356

More information

Latest update

8/3/2020 1