Computational Study of Interaction and Removal of Benzopyran by Anatase Titanium Dioxide Nanoparticle

Most gas emissions by motor automobiles include unburned hydrocarbons, carbon monoxide, and other oxides (NxOy, SOx, etc.). There are many hydrocarbon compounds in car exhaust, such as benzopyran, formaldehyde, butadiene, and so on. In this study, anatase titanium dioxide nano-particles (aTiO(2)-NPs) filters are investigated to prevent the entry of unburned hydrocarbons. Benzopyran is one of the most important aromatic compounds in car exhaust gases, which is very dangerous. The probability of its interaction with titanium oxide nanoparticles is simulated and evaluated according to chemically active sites of aTiO(2)-NP. Calculations were performed using the DFT calculation on the basis set LC-omega PBE/6-311 + G** method. The obtained data show that Ti-O chemically active site has a greater tendency to adsorb benzopyran due to its polarity (Dipole moment for 3rd of Ti-O = 6.93 D). By adsorbing benzopyran in the Ti-O position, the gap energy of aTiO(2)-NP decreases (E-g = 3.09 eV), and its conductivity increases. The results showed that the nano-adsorbent of aTiO(2)-NP has high efficiency in the adsorption of benzopyran from the environment. Due to the exhaust temperature of the car and the photocatalytic properties of the aTiO(2)-NPs nano-adsorbent, it can be used as an adsorbent with high performance and longevity, and good stability in high-temperature ranges.

Automated summary

This study investigates the use of anatase titanium dioxide nano-particles (aTiO(2)-NPs) filters to prevent the entry of unburned hydrocarbons in motor vehicle emissions. The results show that aTiO(2)-NP adsorbent has high efficiency in adsorbing benzopyran, one of the most important aromatic compounds in car exhaust gases. The nano-adsorbent exhibits good stability and longevity in high-temperature environments, making it a promising solution for reducing harmful emissions.