Graphene oxide and adsorption of chloroform: A density functional study
Artikel i vetenskaplig tidskrift, 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.

Författare

Elena Kuisma

Chalmers, Mikroteknologi och nanovetenskap (MC2), Kvantkomponentfysik

Fredrik Hansson

Chalmers, Mikroteknologi och nanovetenskap (MC2), Kvantkomponentfysik

Benjamin Lindberg

Chalmers, Mikroteknologi och nanovetenskap (MC2), Kvantkomponentfysik

Christoffer Gillberg

Chalmers, Mikroteknologi och nanovetenskap (MC2), Kvantkomponentfysik

Sebastian Idh

Chalmers, Mikroteknologi och nanovetenskap (MC2), Kvantkomponentfysik

Elsebeth Schröder

Chalmers, Mikroteknologi och nanovetenskap (MC2), Kvantkomponentfysik

Journal of Chemical Physics

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

Vol. 144 18 Art. no. 184704- 184704

Drivkrafter

Hållbar utveckling

Styrkeområden

Nanovetenskap och nanoteknik

Materialvetenskap

Ämneskategorier

Fysikalisk kemi

Atom- och molekylfysik och optik

Annan fysik

Teoretisk kemi

Vattenbehandling

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1063/1.4948321