唐烽¹,池涌²,朱中旭²,胡丹³,金余其²,马家瑜²,陈思雨²

• 1:重庆交通大学 航运与船舶工程学院，重庆 400074
• 2:浙江大学 能源清洁利用国家重点实验室，浙江 杭州 310027
• 3:浙江大学 药学院，浙江 杭州 310058

摘要(Abstract)：

针对C₃链烃化合物在热处置过程中反应时间短、反应路径多且反应过程难以通过试验的方式进行准确检测和分析的问题，基于密度泛函理论和过渡态理论，对丙烷、丙烯和丙炔在H₂O以及O/H/OH/CH₃自由基作用下的热解/气化机理进行研究。通过Gaussian及其配套软件逐一分析了潜在的反应路径，并通过反应速率常数确定主要的反应路径和演化规律。结果表明，H₂O和这些自由基主要是通过攻击丙烷端链上的甲基进行反应，丙烯和丙炔则主要是在双键或三键位置与自由基加成后再进行脱碳反应。其中，H自由基与C₃链烃进行脱碳反应的速率常数最快，且与不饱和度成正比。

关键词(KeyWords)： 链烃;H₂O;自由基;反应速率常数

Abstract:

Keywords:

基金项目(Foundation): 国家重点研发计划(2018YFD1100602)。

作者(Author): 唐烽¹,池涌²,朱中旭²,胡丹³,金余其²,马家瑜²,陈思雨²

DOI: 10.3969/j.issn.1003-9015.2023.02.013

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