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The thermodynamic and kinetic research of the pyrolysis mechanism of toluene was investigated for different reaction temperatures 298, 773, 843, 963, 1073, and 1223K by using the UB3LYP/3-21G * method. The results show that when the pyrolysis temperature of toluene is lower than 963K, the main reaction path supported by thermodynamics is the path producing benzyl, and the yield of the resulting...
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