▎ 摘　　要

It has been found that soot particles with a graphene-like structure play an important role in heterogeneous oxidation. However, little is known about the mechanism at the atomic-level. Therefore, we studied the heterogeneous ozonolysis mechanism of syringol onto graphene (GP) sheets using density functional theory (DFT) methods. The results show that the GP sheet plane plays an adsorbent role in the ozonolysis of syringol. Results suggest that the adsorbed syringol will prefer to degrade in wet weather. Moreover, Criegee intermediates generated from the primary ozonolysis steps will undergo subsequent reactions in the presence of NO and H2O. The total rate constants for the ozonolysis of syringol are 4.62 x 10(5) and 4.77 x 10(7) M-1 s(-1) in the condensed phase and aerosol particles, respectively (298 K, 1 atm). Based on toxicity assessments, most transformation products are eco-friendly. Our results provide a better understanding of the environmental fate of syringol and can be a supplement to the experimental research in the future.