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

Abstract

The interaction of chloroform (CHCl₃) with single-wall carbon nanotubes (SWCNT) is investigated using both first principles calculations based on Density Functional Theory and vibrational spectroscopy experiments. CHCl₃ 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–CCl₂ and SWCNT–COCCl₃ 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.