Functionalization of single-wall carbon nanotubes through chloroform adsorption: theory and experiment

Abstract

The interaction of chloroform (CHCl(3)) with single-wall carbon nanotubes (SWCNT) is investigated using both first principles calculations based on Density Functional Theory and vibrational spectroscopy experiments. CHCl(3) adsorption on pristine, defective, and carboxylated SWCNTs is simulated, thereby gaining a good understanding of the adsorption process of this molecule on SWCNT surfaces. The results predict a physisorption regime in all cases. These calculations point out that SWCNTs are promising materials for extracting trihalomethanes from the environment. Theoretical predictions on the stability of the systems SWCNT-CCl(2) and SWCNT-COCCl(3) are confirmed by experimental TGA data and Fourier Transform Infrared Spectroscopy (FT-IR) experiments. Results from resonance Raman scattering experiments indicate that electrons are transferred from the SWCNTs to the attached groups and these results are in agreement with the predictions made by ab initio calculations.

Nicotine adsorption on single wall carbon nanotubes

“…Moreover, these small binding energy values reveal a physisorption process of the nicotine over the SWCNT surface. Such adsorption is similar to those which occur between several other compounds and SWCNTs [16,17,29,30]. Fig.…”

A van der Waals density functional study of chloroform and other trihalomethanes on graphene

“…In Ref. [4] the adsorption of chloroform on to the (5,0) and (8,8) single walled carbon nanotubes (SWCNT) was addressed with the use of the LDA approximation to DFT. Adsorption energies 200 meV [for the (5,0) SWCNT] and 150 meV [for the (8,8) SWCNT] were found.…”

“…The THMs toxity motivates a search for an effective process for selective extraction. Carbon materials, such as activated carbon or carbon nanotubes are used or have been suggested for the use in adsorbing filters for removing THMs from the drinking water after the disinfection, but before intake [3,4].…”

“…Chloroform on carbon materials has previously been studied in a few studies by use of theory. DFT has been used for chloroform on benzene in a study employing the vdW-DF method [7] and for a study of chloroform on carbon nanotubes with use of the local density approx- * Corresponding author; Electronic address: schroder@chalmers.se imation (LDA) [4]. For experiments, there is a century long tradition of studies of chloroform because it was frequently used as a solvent and as an anasthetic.…”

“…For experiments, there is a century long tradition of studies of chloroform because it was frequently used as a solvent and as an anasthetic. However, adsorption studies on carbon materials, provinding adsorption (or desorption) energies, are more recent [4,8,9].…”