ABSTRACT The detailed reaction mechanisms for degrading typical biomass tar components (toluene, phenol and naphthalene) by ozone were investigated by employing Density Functional Theory and ab-initio methods. Results showed that toluene, phenol and naphthalene were degraded by ozone in a similar way by destroying C=C bonds and aromatic ring. For toluene and phenol, ozone preferentially destroys C=C bonds at the 1,2-position because of the activation of methyl and hydroxy groups. Relatively, for naphthalene, ozone preferentially destroys C=C bonds at the 2,3-position because of the activation of the middle sharing C=C bond. Based on the mechanism study, the kinetic parameters of the reactions were also calculated by Transition State Theory. The calculated rate constant for degrading toluene by ozone was in good agreement with the literature experimental result. The theoretical calculation was reasonable and reliable. The rate constant for degrading naphthalene by ozone was larger than that for degrading phenol, and the rate constants for degrading phenol by ozone were larger than that for degrading toluene. The degradation sequence of typical biomass tar components by ozone was that naphthalene > phenol > toluene.

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臭氧降解典型生物质焦油组分（甲苯、苯酚和萘）的机理和动力学研究

摘要 采用密度泛函理论和 ab-initio 方法研究了臭氧降解典型生物质焦油组分（甲苯、苯酚和萘）的详细反应机理。结果表明，甲苯、苯酚和萘被臭氧以类似的方式降解，破坏C=C键和芳环。对于甲苯和苯酚，由于甲基和羟基的活化，臭氧优先破坏 1,2-位的 C=C 键。相对地，对于萘，由于中间共享 C=C 键的活化，臭氧优先破坏 2,3 位的 C=C 键。在机理研究的基础上，还通过过渡态理论计算了反应的动力学参数。计算出的臭氧降解甲苯的速率常数与文献实验结果吻合较好。理论计算合理、可靠。臭氧降解萘的速率常数大于降解苯酚的速率常数，臭氧降解苯酚的速率常数大于降解甲苯的速率常数。臭氧对典型生物质焦油组分的降解顺序为萘>苯酚>甲苯。