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, are widespread, and exposure is hard to avoid. Understanding and improving methods to reduce the amount of the substances is 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 (DFT), and the recently developed consistent-exchange functional for the van der Waals density-functional method (vdW-DF-cx) 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.

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• van der Waals forces in density functional theory: The vdW-DF method
• Modeling of graphite oxide
• van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
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Cited by in corpus (4)

• Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation
• Finite-temperature properties of non-magnetic transition metals: Comparison of the performance of constraint-based semi and nonlocal functionals
• Signatures of van der Waals binding: a coupling-constant scaling analysis
• Methylbenzenes on graphene