Anthracene is a very stable organic chemical compound made up of polycyclic hydrocarbon which has entered an environment naturally or by human being. It is very dangerous compound in the environment. The purpose of this study is to eliminate or–reduce the pollutant by single wall carbon nanotubes (SWNTs). Single wall carbon nanotubes (8,8) were simulated by chemistry’s softwares and its geometrical structure was optimized by DFT method. Then, the structure of the pollutant was first optimized and then approached the surface of carbon nanotube in different intervals and hit the wall or the tip and consequently turned into less dangerous compounds. Using MNDO method, thermodynamic and electrical characteristics in approaching steps, transit stations and in product was analyzed and calculated. Regarding the resulted thermodynamic data, the absorption of pollutant on SWNT nano-surfaces are exothermic and spontaneous. This shows that the pollutant can be reduced or eliminated from the environment by single wall carbon nanotubes (SWNT). As temperature rises in a transition state, their electrical conductivity increases and the absorbed pollutant is desorbed by carbon nanotube.
Russian Journal of Applied Chemistry – Springer Journals
Published: Mar 3, 2016
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