Silicon-doped carbon nanotubes: a potential resource for the detection of chlorophenols/chlorophenoxy radicals
- 18 March 2009
- journal article
- Published by IOP Publishing in Nanotechnology
- Vol. 20 (14), 145501
- https://doi.org/10.1088/0957-4484/20/14/145501
Abstract
Chlorinated phenols and chlorophenoxy radicals are known as predominant precursors for forming polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/PCDF), which are highly carcinogenic and persistent organic pollutants (POPs). Density functional theory (DFT) calculations have been carried out to explore the potential possibility of carbon nanotubes (CNTs) serving as the resource for detecting and/or adsorbing these PCDD/PCDF precursors. Based on the calculated results on a pristine (8, 0) CNT and a Si-doped (8, 0) CNT with and without the presence of a 2-chlorophenol (2-CP)/2-chlorophenoxy radical (2-CPR), the typical representative of chlorophenols/chlorophenoxy radicals, we propose that pristine carbon nanotubes (CNTs) may be unsuitable for the desired applications due to their poor capability for catching chlorinated phenols/chlorophenoxy radicals, on the other hand, Si-doped CNTs are expected to be a potential resource for detecting and/or adsorbing (concentrating) these PCDD/PCDF precursors. The present results provide a guide to the relevant experimentalists, who are exploring novel applications of CNT-based materials in nanoscience and nanotechnology, and/or searching for suitable resources for detecting chlorophenols/chlorophenoxy radicals.Keywords
This publication has 28 references indexed in Scilit:
- The formation and influence of hydrogen peroxide during ozonation of para-chlorophenolJournal of Hazardous Materials, 2006
- Phenol and substituted phenols AOPs remediationJournal of Hazardous Materials, 2005
- An Elementary Reaction Kinetic Model of the Gas-Phase Formation of Polychlorinated Dibenzofurans from Chlorinated PhenolsThe Journal of Physical Chemistry A, 2004
- Development of expanded and core kinetic models for the gas phase formation of dioxins from chlorinated phenolsChemosphere, 2003
- Formation Pathways from 2,4,5-Trichlorophenol (TCP) to Polychlorinated Dibenzo-p-dioxins (PCDDs): An ab Initio StudyThe Journal of Physical Chemistry A, 1999
- Photochemical transformation of polychlorinated phenolsJournal of Photochemistry and Photobiology A: Chemistry, 1997
- Relative rates of formation of polychlorinated dioxins and furans from precursor and de novo reactionsChemosphere, 1996
- Chlorophenol Reactions on Fly Ash. 1. Adsorption/Desorption Equilibria and Conversion to Polychlorinated Dibenzo-p-dioxinsEnvironmental Science & Technology, 1995
- Dioxins and HealthPublished by Springer Science and Business Media LLC ,1994
- Chlorodibenzo-p-dioxins and chlorodibenzofurans are trace components of fly ash and flue gas of some municipal incinerators in The NetherlandsChemosphere, 1977