Graphene oxide and adsorption of chloroform: A density functional study
Journal article, 2016

Chlorinated hydrocarbon compounds are of environmental concerns, since they are toxic to humans and other mammals, and are widespread, and exposure is hard to avoid. Understanding and improving methods to reduce the amount of the substances are important. We present an atomic-scale calculational study of the adsorption of chlorine-based substance chloroform (CHCl3) on graphene oxide, as a step in estimating the capacity of graphene oxide for filtering out such substances, e.g., from drinking water. The calculations are based on density functional theory, and the recently developed consistent-exchange functional for the van der Waals density-functional method is employed. We obtain values of the chloroform adsorption energy varying from roughly 0.2 to 0.4 eV per molecule. This is comparable to previously found results for chloroform adsorbed directly on clean graphene, using similar calculations. In a wet environment, like filters for drinking water, the graphene will not stay clean and will likely oxidize, and thus adsorption onto graphene oxide, rather than clean graphene, is a more relevant process to study.

Author

Elena Kuisma

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

Fredrik Hansson

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

Benjamin Lindberg

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

Christoffer Gillberg

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

Sebastian Idh

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

Elsebeth Schröder

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

Journal of Chemical Physics

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

Vol. 144 18 Art. no. 184704- 184704

Driving Forces

Sustainable development

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Materials Science

Subject Categories

Physical Chemistry

Atom and Molecular Physics and Optics

Other Physics Topics

Theoretical Chemistry

Water Treatment

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1063/1.4948321

More information

Created

10/7/2017