Calculation of anharmonic effect on the reactions of small sulfur-containing molecules with NO/NO2 in combustion

Nitrogen oxides and sulfur oxides are the main pollutants that destroy the atmosphere, the emission and control of which have received wide attention. Notably, the interactions between nitrogen species and sulfur species occur extensively in combustion and the atmosphere. This article summarizes the 12 reactions of small sulfur-containing molecules with NO/NO2 in combustion. The reaction rate constants of the 12 reactions at the temperature ranging from 300 to 4,000 K are calculated according to YL (Yao-Lin) method and TS (transition state) theory. The results show that there is a large difference between the anharmonic and the harmonic rate constants for many reactions, especially at high temperature. In particular, the calculated values of the reactions S + NO2 -> SO + NO, N + SO2 -> SO + NO, and SH + NO2 -> HSO + NO are in good agreement with other theoretical or experimental ones. Finally, the kinetic and thermodynamic parameters are calculated according to the anharmonic and harmonic rate constants as well as the least square methods. All these indicate that the anharmonic effect cannot be ignored and YL method is feasible.

Automated summary

This article summarizes 12 reactions of small sulfur-containing molecules with NO/NO2 in combustion, with reaction rate constants calculated at different temperatures using YL method and TS theory. Results show significant differences between anharmonic and harmonic rate constants, especially at high temperatures, indicating the feasibility of the YL method.