Study of conversion of butadiene to CO2 by rTiO2 nanoparticles: ZINDO/S

One of the pollutants emitted from automobile exhaust is unburned hydrocarbons that include benzene, propane, formaldehyde, butadiene, etc. Due to the carcinogenicity of these substances, eliminating and reducing them in the source of production is essential. Catalytic converters have been developed to reduce these pollutions to low-risk materials in automobile exhaust. In this study, the mechanism of converting butadiene to carbon dioxide is simulated and calculated by rutile titanium dioxide (Titania) nanoparticles (rTiO2-NP). Then the geometric structure of simulated steps (the conversion butadiene to carbon dioxide) is optimized by DFT method and semi-empirical (ZINDO/S) method is used to calculate the thermodynamic properties. There are three different locations of physical chemistry on the rTiO2-NPs to get closer pollutants, namely Ti–O (1), Ti– O (2), and Ti–Ti. The results show the approaching possibility of butadiene to Ti–O (1) is more than other locations, because the bond length, electronegativity and spatial structure of this position are different from others.