title: Graphene oxide and adsorption of chloroform: A density functional study.
abstract: 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.
authors.affiliation: Quantum Device Physics Laboratory, Microtechnology and Nanoscience (MC2), Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
authors.forename: Elena
authors.initials: E
authors.lastname: Kuisma
authors.affiliation: Quantum Device Physics Laboratory, Microtechnology and Nanoscience (MC2), Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
authors.forename: C Fredrik
authors.initials: CF
authors.lastname: Hansson
authors.affiliation: Quantum Device Physics Laboratory, Microtechnology and Nanoscience (MC2), Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
authors.forename: Th Benjamin
authors.initials: TB
authors.lastname: Lindberg
authors.affiliation: Quantum Device Physics Laboratory, Microtechnology and Nanoscience (MC2), Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
authors.forename: Christoffer A
authors.initials: CA
authors.lastname: Gillberg
authors.affiliation: Quantum Device Physics Laboratory, Microtechnology and Nanoscience (MC2), Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
authors.forename: Sebastian
authors.initials: S
authors.lastname: Idh
authors.affiliation: Quantum Device Physics Laboratory, Microtechnology and Nanoscience (MC2), Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
authors.forename: Elsebeth
authors.initials: E
authors.lastname: Schröder