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Filter function of graphene oxide : Trapping perfluorinated molecules

Barker, David LU ; Fors, Angelica ; Lindgren, Emelie ; Olesund, Axel and Schröder, Elsebeth (2020) In Journal of Chemical Physics 152(2).
Abstract

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... (More)

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.

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Please use this url to cite or link to this publication:
author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
152
issue
2
article number
024704
publisher
American Institute of Physics (AIP)
external identifiers
  • scopus:85077941043
  • pmid:31941298
ISSN
0021-9606
DOI
10.1063/1.5132751
language
English
LU publication?
yes
id
fd7c5f6f-de75-4579-bb04-2b5552adbc5e
date added to LUP
2020-02-03 10:34:44
date last changed
2022-09-24 04:23:54
@article{fd7c5f6f-de75-4579-bb04-2b5552adbc5e,
  abstract     = {{<p>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.</p>}},
  author       = {{Barker, David and Fors, Angelica and Lindgren, Emelie and Olesund, Axel and Schröder, Elsebeth}},
  issn         = {{0021-9606}},
  language     = {{eng}},
  number       = {{2}},
  publisher    = {{American Institute of Physics (AIP)}},
  series       = {{Journal of Chemical Physics}},
  title        = {{Filter function of graphene oxide : Trapping perfluorinated molecules}},
  url          = {{http://dx.doi.org/10.1063/1.5132751}},
  doi          = {{10.1063/1.5132751}},
  volume       = {{152}},
  year         = {{2020}},
}