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Modeling of the carbon nanotube chemical vapor deposition process using methane and acetylene precursor gases

机译：使用甲烷和乙炔前体气体对碳纳米管化学气相沉积过程进行建模

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Chemical vapor deposition of carbon nanotubes ( CNTs) in a horizontal tube-flow reactor has been investigated with a fully coupled reactor-scale computational model. The model combined conservation of mass, momentum, and energy equations with gas-phase and surface chemical reactions to describe the evolution of a hydrogen and hydrocarbon feed-stream as it underwent heating and reactions throughout the reactor. Investigation was directed toward steady state deposition onto iron nanoparticles via methane and hydrogen as well as feed-streams consisting of acetylene and hydrogen. The model determines gas-phase velocity, temperature, and concentration profiles as well as surface concentrations of adsorbed species and CNT growth rate along the entire length of the reactor. The results of this work determine deposition limiting regimes for growth via methane and acetylene, demonstrate the need to tune reactor wall temperature to specific inlet molar ratios to achieve optimal CNT growth, and demonstrate the large effect that active site specification can have on calculated growth rate.
机译：利用完全耦合的反应器规模计算模型研究了水平管式反应器中碳纳米管（CNT）的化学气相沉积。该模型将质量，动量和能量方程的守恒与气相和表面化学反应相结合，以描述氢气和烃类进料流在整个反应器中进行加热和反应时的演变。研究针对通过甲烷和氢气以及由乙炔和氢气组成的进料流到铁纳米颗粒上的稳态沉积。该模型确定气相速度，温度和浓度曲线，以及沿反应器整个长度方向吸附的物质的表面浓度和CNT的生长速率。这项工作的结果确定了通过甲烷和乙炔进行生长的沉积限制机制，证明了需要将反应器壁温调节至特定的入口摩尔比以实现最佳的CNT生长，并证明了活性部位规格对计算出的生长速率具有巨大影响。

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