The degradation of toluene via Dielectric Barrier Discharge(DBD) has been extensively studied experimentally, however, the reaction mechanism remains elusive, with a dearth of theoretical research. This paper focuses the reaction mechanism of toluene degradation by DBD, developing a detailed kinetic model that encompasses 122 species and 688 reactions. Through the inference of intermediate products from experimental, 661 reactions involving heavy species were established. Finding a lowest-energy reaction path for toluene open loops in conjunction with transition state(TS) theory. Detailed kinetic modelling was carried out to explore the factors affecting toluene degradation. The main species degrading toluene was found to be ·OH, followed by ·O. The degradation rate of toluene was substantially increased by humid carrier gas. The main degradation pathway of toluene is dehydrogenation from methyl groups, conversion to six-membered rings, five-membered rings, and finally ring-opening degradation. Simulation to explore species distribution in a reactor. Electron and excited state densities are predominantly in the intermediate region, and contaminant and carrier gas densities are predominantly in the vicinity of the electrodes. Increasing the inlet air temperature makes the plasma discharge more uniform and the toluene degradation more complete.
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