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Chemical Kinetics of C5F10O with Reactive ·OH Radical Induced in AOP in Gaseous and Aqueous Phases
Plasma Chemistry and Plasma Processing ( IF 3.6 ) Pub Date : 2022-08-12 , DOI: 10.1007/s11090-022-10265-z
Yuwei Fu , Santu Luo , Xingdi Li , Chi Chen , Chuang Wang , Zaiqin Zhang , Dingxin Liu

C5F10O-insulated environmental-friendly power equipment has great potential to be used in the near future to reduce greenhouse effect. During maintenance, C5F10O should be supplemented or replaced, and the released gas is promisingly to be removed by advanced oxidation processes, but chemical kinetics of C5F10O with the most reactive and dominant species ·OH radical in air plasma is still not clear. Therefore, this paper studied the degradation pathways and rate constants of C5F10O + ·OH in both gaseous and aqueous phases with M06-2X/6-31G* method and transition state theory. A continuum solvation model was also employed to study the influence of solvent on chemical kinetics of C5F10O + ·OH. The results show that most reactions (except for R7 and R8) in both phases have a similar transition state vibration mode leading to same products but rate constants are different. The rate constants of reactions R5 and S5 are highest in corresponding states, respectively, playing a dominant role in the degradation of C5F10O + ·OH, but the rate constant of reaction S5 is much lower indicating that AOP treatment for C5F10O in gas phase is more effective. This work lays a theoretical basis for plasma modeling and experimental investigation for C5F10O degradation by advanced oxidation process.



中文翻译:

气相和水相 AOP 中 C5F10O 与活性·OH 自由基的化学动力学

C 5 F 10 O绝缘的环保型电力设备在不久的将来在减少温室效应方面具有很大的应用潜力。在维护过程中,应补充或更换C 5 F 10 O,释放的气体有望通过高级氧化工艺去除,但空气等离子体中最具反应性和优势物种·OH自由基的C 5 F 10 O的化学动力学目前还不清楚。因此,本文研究了C 5 F 10的降解途径和速率常数。使用 M06-2X/6-31G* 方法和过渡态理论分析气相和水相中的 O + ·OH。还采用连续溶剂化模型来研究溶剂对C 5 F 10 O + ·OH 化学动力学的影响。结果表明,两相中的大多数反应(R7和R8除外)具有相似的过渡态振动模式,产生相同的产物,但速率常数不同。反应R5和S5的速率常数分别在相应的状态下最高,在C 5 F 10 O + ·OH的降解中起主导作用,但反应S5的速率常数要低得多,表明AOP处理C 5 F 10气相中的 O 更有效。该工作为高级氧化工艺降解C 5 F 10 O的等离子体建模和实验研究奠定了理论基础。

更新日期:2022-08-12
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