The possibility of sensing and inactivating the hazardous air pollutant species via adsorption and their [2+3] cycloaddition reactions with C20 fullerene

It seems the primary and secondary air pollutant species directly threaten the ecosystem of our planet. Scientists try to find new ways in order to neutralize or remove these chemical agents which damage our environment. Nano technology and its subsequent knowledge have recently created new ways to help experts in devising plans to undo the adverse effects of air pollutant species. Thus, in this project, it is attempted to study the possibility of neutralizing or inactivating some of the most hazardous primary and secondary air pollutant agents via their [2 + 3] cycloaddition reaction with CH fullerene as the known smallest carbon cage. The adsorption energy for each species on C-20 fullerene was calculated and the results showed, in each case, first the adsorption process occurs and then, [2 + 3] cycloaddition reaction would be proceeded. Also, the results for the density of state DOS plots proved that C-20 fullerene could sense each of the considered species, by changing its electrical conductivity. (C) 2016 Elsevier B.V. All rights reserved.