nanosensor of anatase-tio2 nanoparticles for benzopyran removal fromenvironment

The use of appropriate filters in theproduction of unburned hydrocarbons canbe partly prevented the entry of pollutantsinto the environment. interaction ofbenzopyran with anatase tio2 nanoparticleis simulated and converted it to anotherproduction and in final to co2 calculatedby zindo/s methods. the structures ofbenzopyran and atio2-np are optimizedby the b3lyp-6-31g method. in atio2-np, there are two positions for interactionwith benzopyran. the results shown theseinteractions are exothermic andspontaneous. the total energy forconversion benzopyran on ti-o bond islower than ti-ti bond. therefore theprobability of interaction with ti-o ismore.