ISSN 1070-4272, Russian Journal of Applied Chemistry, 2015, Vol. 88, No. 9, pp. 1528−1531. © Pleiades Publishing, Ltd., 2015.
Thermodynamic Study of PCB-153 Passing into Single Walled
Carbon Nanotube (8,8)
Sayed Esmaeil Mousavi
, Leila Mahdavian
*, and Abbas Khodabakhshi
Department of Environmental Health Engineering, School of Health, Shahrekord University
of Medical Sciences, Shahrekord, Iran
Department of Chemistry, Doroud Branch, Islamic Azad University, P.O. Box: 133, Doroud, Iran
Received October 15, 2015
Abstract—Polychlorinated biphenyl (PCBs) are high resistant pollutants which cause adverse health effects in
recent years. The accumulation of these toxic compounds in the food chain lead to oxidative stress in various
ecosystems. Detection, absorption, and elimination of them are an environmental priority. Passing of PCB-153
through the armchair single walled carbon nanotube (SWNT) (8,8) were investigated by MNDO in semi-empirical
quantum method. Calculated electrical and thermodynamic properties show a sudden change in the middle of
the tube which may act as a trap for the studied pollutant. The results indicated the nanotube has considerable
ability to interact with PCB-153 and cause its degradation. According to calculated thermodynamic parameters
through the molecular modeling, it is expected that single wall carbon nanotube is a candidate in remediation of
PCBs as well as in gas sensor devices for detection of them. The median tube is a place for trapping pollutants.
Although production of polychlorinated biphenyls
(PCBs) was banned since the 1970s, but due to their
persistent to biodegradation, these carcinogen chemicals
remained in the ecosystems . These compounds can
transfer from environment into the organisms and accu-
mulate during the food chains in the fat tissues. According
to performed studies on pathogenesis potentials of PCBs,
they cause to insufﬁ ciencies by oxidative stresses [2, 3].
Today it is found that exposure to the congeners of PCBs
could lead to various types of diseases especially to brain
disorders and cancers [4, 5]. In recent decades degradation
of these harmful pollutants was been an environmental
concern because of mentioned adverse effects.
Carbon nanotubes (CNTs) particularly of single walled
armchair types were inquired for environmental applica-
tions including environmental monitoring by removal
and detection of pollutants as well as energy conversion
and storage . Surface modiﬁ cations of CNTs such
as adsorption of gaseous species have a considerable
The text was submitted by the authors in English.
potential to show strong feedbacks. Recently this high
sensitivity causes that CNTs receive remarkable attentions
in gas sensors contexts [7, 8]. On the other hand CNTs
are capable to removal of volatile organic compounds
(VOCs) containing chlorine. For example they were used
as a sorbent for dioxin degradation and 1,2-dichloroben-
zene (DCB) [9, 10]. Because of unique properties, single
walled carbon nanotubes (SWNTs) are investigated for
detection and elimination of different pollutants .
Many theoretical researches have studied remediation
potential of the nanostructures at exposure to various con-
taminations in aquatic and gaseous phases. The obtained
results show that carbon nanotubes because of special
features are able to provide a suitable surface for conver-
sion of highly toxic pollutants to low risk products [12–14].
The current research tends to simulate passing of PCB-153
through SWNT (8,8) by computational methods.
THE COMPUTATIONAL METHOD
In the work we simulated passing of 2,4,5,2',4',5'-
hexachlorobiphenyl (PCB-153) through SWNT [armchair