With the growth of the economy, the number of automobiles on the road is fast growing, resulting in substantial environmental pollution from exhaust gas emissions. In the automobile factory, some improvements have been achieved by constructing devices to degrade automobile exhaust. However, although most of the vehicle exhaust emissions have met the national standards, the exhaust gas is superimposed at the same time period due to the increasing traffic volume, making the exhaust emissions seriously reduce the air quality. Therefore, the scholars in the road field began to study new road materials to degrade vehicle exhaust, which has gradually become one of the effective ways to reduce automobile exhaust. Photocatalyst materials have been widely concerned because of their ability to oxidize harmful gases by solar photocatalysis. Yet, the effect has been not satisfactory because of the small light response range of photocatalyst material, which restricts the catalytic effect. In this study, this paper attempts to use Fe3+ to modify the TiO2, which is one of the main photocatalytic materials, to expand the range of light reaction band and to improve the degradation effect of automobile exhaust. The degradation effects of ordinary TiO2 and modified TiO2 on automobile exhaust were compared by test system in the laboratory. The results show that the modified TiO2 can effectively improve the performance of vehicle exhaust degradation. Moreover, the molecular dynamics method was used to establish the channel model of TiO2, and the dynamic process of automobile exhaust diffusion and absorption was simulated. The diffusion law and adsorption process of different types of automobile exhaust gas such as NO, CO, and CO2 in the TiO2 channel were analyzed from the molecular scale through the radial concentration distribution and adsorption energy.