Nanosensor of anatase-TiO2 Nanoparticles for Benzopyran Removal from Environment

The use of appropriate filters in the production of unburned hydrocarbons can be partly prevented the entry of pollutants into the environment. Interaction of benzopyran with anatase TiO2 nanoparticle is simulated and converted it to another production and in final to CO2 calculated by ZINDO/S methods. The structures of benzopyran and aTiO2-NP are optimized by the B3LYP-6-31G method. In aTiO2- NP, there are two positions for interaction with benzopyran. The results shown these interactions are exothermic and spontaneous. The total energy for conversion benzopyran on Ti-O bond is lower than Ti-Ti bond. Therefore the probability of interaction with Ti-O is more.