Abstract A detailed gas-phase kinetic model consisting of 37 species and 318 reactions is developed for methane pyrolysis involved in the CVD/CVI processes. The model was used to perform the simulations of CH4 pyrolysis in a hot-wall CVD reactor over a wide range of operating conditions and validated against the experimental data. The overall trend of the concentration profiles of notable species is in good agreement with experimental results. The sensitivity analysis and reaction path flux diagram revealed that CH4 pyrolysis directly proceeds without any induction period. C2 species are the primary intermediates for the formation of species like acetylene, ethylene, and benzene. Besides, the accuracy of the present model is better than the models available in the literature. The detailed kinetic model was then systematically reduced to a small mechanism comprising 13 species and 29 reactions. The reduced mechanism's predictions also agreed well with the detailed mechanism at low inlet partial pressure (

中文翻译：

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CVD/CVI 工艺中甲烷热解的详细气相动力学和还原反应机理

摘要 针对 CVD/CVI 过程中涉及的甲烷热解，建立了由 37 种物质和 318 个反应组成的详细气相动力学模型。该模型用于在各种操作条件下对热壁 CVD 反应器中的 CH4 热解进行模拟，并根据实验数据进行验证。显着物种浓度分布的总体趋势与实验结果非常吻合。敏感性分析和反应路径通量图表明，CH4 热解直接进行，没有任何诱导期。C2 物质是形成乙炔、乙烯和苯等物质的主要中间体。此外，本模型的准确性优于文献中可用的模型。然后将详细的动力学模型系统地简化为一个包含 13 种物质和 29 个反应的小型机制。简化机制的预测也与低入口分压下的详细机制一致（