Silicon-doped carbon nanotubes: a potential resource for the detection ofchlorophenols/chlorophenoxy radicals

Abstract

Chlorinated phenols and chlorophenoxy radicals are known as predominant precursors for forming polychlorinateddibenzo-p-dioxins and dibenzofurans (PCDD/PCDF), which are highly carcinogenic and persistentorganic pollutants (POPs). Density functional theory (DFT) calculations have been carriedout to explore the potential possibility of carbon nanotubes (CNTs) serving as the resourcefor detecting and/or adsorbing these PCDD/PCDF precursors. Based on the calculatedresults on a pristine (8, 0) CNT and a Si-doped (8, 0) CNT with and without thepresence of a 2-chlorophenol (2-CP)/2-chlorophenoxy radical (2-CPR), the typicalrepresentative of chlorophenols/chlorophenoxy radicals, we propose that pristine carbonnanotubes (CNTs) may be unsuitable for the desired applications due to theirpoor capability for catching chlorinated phenols/chlorophenoxy radicals, on theother hand, Si-doped CNTs are expected to be a potential resource for detectingand/or adsorbing (concentrating) these PCDD/PCDF precursors. The presentresults provide a guide to the relevant experimentalists, who are exploring novelapplications of CNT-based materials in nanoscience and nanotechnology, and/orsearching for suitable resources for detecting chlorophenols/chlorophenoxy radicals.