Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure–property relationship analysis

Abstract

The presence of chlorophenols in drinking water can be hazardous to human health. Understanding the mechanisms of adsorption under specific experimental conditions would be beneficial when developing methods to remove toxic substances from drinking water during water treatment in order to limit human exposure to these contaminants. In this study, we investigated the sorption of chlorophenols on multi-walled carbon nanotubes using a density functional theory (DFT) approach. This was applied to study selected interactions between six solvents, five types of nanotubes, and six chlorophenols. Experimental data were used to construct structure-adsorption relationship (SAR) models that describe the recovery process. Specific interactions between solvents and chlorophenols were taken into account in the calculations by using novel specific mixture descriptors.

Toxicity and remediation of pharmaceuticals and pesticides using metal oxides and carbon nanomaterials

“…The results established that the MWCNTs could be an excellent choice for the adsorption of pesticide but the adsorption equilibrium time is a significant factor. Documented literature described the adsorption of chlorophenols (2,4,4,2,3,2,-ClP, and 2-chlorophenol: 2-ClP) onto MWCNTs (MWCNT 8e15 nm in outer diameter (OD): MWCNT > 50 nm OD, helical MWCNT 100e200 nm OD, MWCNTeCOOH < 8 nm OD, and MWCNTeCOOH > 50 nm OD) via DFT method (Watkins et al, 2017). The MWCNTeCOOH < 8 nm OD has revealed the highest adsorption for all the investigated chlorophenols.…”

Structural and electronic properties of α-, β-, γ-, and 6,6,18-graphdiyne sheets and nanotubes

“…At present, based on the properties of carbon nanotubes, theoretical and experimental researchers have studied the applications of nanotubes in nanoelectronic devices, 16 sensors, 17 delivery vehicles, [18][19][20] and gas adsorption. [21][22][23] Very recently, atomically precise and controllable graphene origami was realized. 24 The chirality and corresponding electronic properties of the as-formed 1D tubular nanostructures on the edges, which resemble nanotubes, were precisely controlled.…”