Filter function of graphene oxide: Trapping perfluorinated molecules
Artikel i vetenskaplig tidskrift, 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.

Författare

David Barker

Lunds universitet

Chalmers, Mikroteknologi och nanovetenskap, Kvantkomponentfysik

Angelica Fors

Student vid Chalmers

Emelie Lindgren

Student vid Chalmers

Axel Olesund

Chalmers, Kemi och kemiteknik, Kemi och biokemi

Elsebeth Schröder

Chalmers, Mikroteknologi och nanovetenskap, Kvantkomponentfysik

Journal of Chemical Physics

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

Vol. 152 2 024704

The Swedish Graphene Initiative

Knut och Alice Wallenbergs Stiftelse (KAW 2011.0082), 2012-07-01 -- 2017-06-30.

Föroreningspartiklars fysisorption och svaga kemisorption - atomskalig teori och beräkningar

Vetenskapsrådet (VR) (2014-5289), 2015-01-01 -- 2018-12-31.

Drivkrafter

Hållbar utveckling

Styrkeområden

Nanovetenskap och nanoteknik (SO 2010-2017, EI 2018-)

Hälsa och teknik

Livsvetenskaper och teknik (2010-2018)

Materialvetenskap

Ämneskategorier

Fysikalisk kemi

Annan kemi

Nanoteknik

Teoretisk kemi

Vattenbehandling

Den kondenserade materiens fysik

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1063/1.5132751

PubMed

31941298

Mer information

Senast uppdaterat

2022-04-06