Filter function of graphene oxide: Trapping perfluorinated molecules
Journal article, 2020

We need clean drinking water, but current water purification methods are not always sufficient. This study examines the binding and binding mechanisms when graphene oxide is used as a filter material for removing perfluorinated substances and trihalomethanes. We use density functional theory calculations to examine the binding of the harmful molecules on graphene oxide. Our results indicate that the binding energies between graphene oxide and the investigated molecules are in the range of 370-1450 meV per molecule, similar to the binding energies obtained in other studies, where adsorption of similar size molecules onto graphene oxide has been investigated. This indicates that graphene oxide has the potential to separate the molecules of interest from the water. Significant contribution to the binding energies comes from the van der Waals (dispersion) interaction between the molecule and graphene oxide, while the hydrogen bonding between the functional groups of graphene oxide and the hydrogen atoms in functional groups on the molecules also plays a role in the binding.


David Barker

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

Lund University

Angelica Fors

Student at Chalmers

Emelie Lindgren

Student at Chalmers

Axel Olesund

Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry, Physical Chemistry

Elsebeth Schröder

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

Journal of Chemical Physics

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

Vol. 152 2 024704

The Swedish Graphene Initiative

Knut and Alice Wallenberg Foundation, 2012-07-01 -- 2017-06-30.

Pollutant physisorption and weak chemisorption - atomic-scale theory and calculations

Swedish Research Council (VR), 2015-01-01 -- 2018-12-31.

Driving Forces

Sustainable development

Areas of Advance

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

Health Engineering

Life Science Engineering (2010-2018)

Materials Science

Subject Categories

Physical Chemistry

Other Chemistry Topics

Nano Technology

Theoretical Chemistry

Water Treatment


Basic sciences


C3SE (Chalmers Centre for Computational Science and Engineering)





More information

Latest update

8/3/2020 1