Degradation mechanism of benzene by NO3 radicals in the atmosphere: A DFT study

Aromatic hydrocarbons (AHs) are widespread and toxic pollutants. Benzene is the most abundant AHs found in polluted urban areas. In this Letter, we studied the mechanism for the oxidation degradation of benzene by NO3 radicals in the nighttime atmosphere. The profile of the potential energy surface was constructed, and all of the possible channels were discussed. Geometries have been optimized at the BB1K level with the 6-31 + G(d, p) basis set. The single-point energy calculations have been carried out at the BB1K/6-311 + G(3df, 2p) level. The possible secondary reactions were also studied. The formation mechanism of secondary pollutants from the radical-initiated reaction was also revealed.

Graphical abstractIn this Letter, we have initiated a theoretical study on the NO3-initiated atmospheric reaction of benzene. The profile of the potential energy surface was constructed, and all of the possible channels were discussed. The possible secondary reactions were also studied. The formation mechanism of secondary pollutants from the radical-initiated reaction was also revealed.Download full-size image