• 대한화학회지
• /
• 제65권3호
• /
• pp.185-196
• /
• 2021

For studying the reaction mechanism of the reactions related to NO in the ozone denitration reactions, the harmonic and anharmonic rate constants were calculated by the transition state (TS) theory and Yao and Lin (YL) method. According to above calculations, the reactions of NO with O₃ and NO₃ play an essential role, and the kinetic parameters considering anharmonic effect were fitted. Furthermore, the rate constants were up as temperature increasing, and the tendencies of high temperature were more gradual than the low temperature. The research will provide theoretical basis for the ozone denitration reactions.