本論文建立了二維橢圓模式之層流平板流與停滯流數值模型，並利用此數值模型來探討氫氣在鉑觸媒上的氧化反應的特性。在平板流方面，所發展的程式具有直接以能量守恆計算出觸媒表面溫度的特色，與本實驗室在當量比0.1到0.33、出口速度10cm/sec的平板流近表面溫度量測數據比較，計算出的近表面溫度與實驗量測的結果相當吻合，並且由模擬的結果推斷出在層流平板流中觸媒燃燒反應是被氫氣的擴散速度所控制的。
停滯流實驗配合數值模擬是目前用來驗證觸媒燃燒反應機構的主要方法之ㄧ，利用本論文中所建立的二維停滯流模擬程式，證實了文獻中常用的一維模擬程式只能適用於長寬比低於1至3的幾何外型上。將一維和二維程式的計算結果，與文獻中典型的停滯流反應器的量測數據比較，結果顯示二維計算與實驗數據較為相符。
利用所建立的模擬程式與文獻中或我們實驗室的量測數據來驗證目前發表的勻相與非勻相反應，結果顯示目前發表的反應機構在觸媒點火溫度計算上、在表面溫度1170K之平板流與1300K之停滯流的近表面OH濃度的計算上，與實驗結果仍有相當的差距。其中 OH濃度計算的差異主要是由於溫度量測與氣相反應速率常數的不確定性所造成；然而在觸媒點火溫度上的差異則必須透過修正非勻相反應機構來消除，目前文獻中所提出的修正方式因為必須將反應係數調整到實驗量測值的範圍之外而顯得不合理，因此本研究提出包含Eley-Rideal (ER)反應的反應機構來解釋量測與計算的觸媒點火溫度的差異。在加入的24個ER反應中，O2+H*→HO2+Pt*會促進觸媒點火。而另外兩個ER反應OH+O*→HO2*與 H2O+O*→OH*+OH以及表面反應O2+H*→ HO2+Pt*則是對近表面OH濃度相當靈敏，但最後這三個反應的重要性需要更多的近表面OH定量量測結果來確認。

Two-dimensional elliptic models have been developed in this thesis research to simulate the heterogeneous reactions in laminar flat-plate and stagnation flows. The reaction mechanism of hydrogen oxidation on platinum was studied. Both Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) type reactions were introduced into the trial mechanism. Experimental data in the literature as well as from our laboratory experiments were used to verify the adequacy of the models. The results showed that the predicted surface temperatures from the flat-plate model were in excellent agreement with the measured data with equivalence ratios from 0.1 to 0.33 at the inlet velocity 10cm/sec. The calculated results also showed that the catalytic combustion process was H2-diffusion controlled in laminar flow conditions.
The stagnation-reacting flow experiments in conjunction with the modeling were used to verify the catalytic reaction mechanisms. The 2-D model constructed in this research verified the inadequacy of the 1-D model, which was the most popular code in the modeling of stagnation flow. The results show that the 1-D model is only applicable in the experimental configurations with a length-to-width ratio of less than 1 to 3 (depending on the flow conditions). The calculations of the 1-D and 2-D models are also compared with the OH measurements performed in a typical stagnation-flow reactor with a length-to-width ratio of 16. As expect, the computations using the 2-D model were in better agreement with the experimental data.
The elliptic model was also modified to calculate the catalytic ignition temperatures of hydrogen on platinum wire. Considerable disagreement on the measured ignition temperature data with the calculations was shown with only the LH type of reaction mechanism. By introducing ER-type reactions, which were considered the direct interactions between gas-phase species and the species adsorbed into the mechanism, the simulation predicted lower ignition temperatures. Together with justifying the sticking coefficient of H2 to 0.16, an experimental observing value at room temperature, the calculated ignition temperatures adequately described the experimental results.
Although the ER-type reactions were shown to be insignificant in the calculation of the surface temperatures, in the 24 ER-type reactions added to the mechanism, the reaction O2+H*→HO2+Pt* showed sensitivity in lowering the predicted catalytic ignition temperatures; OH+O*→HO2* and H2O+O*→OH*+OH coupled with surface reaction HO2*+Pt*→O*+OH* were found to be highly sensitive to the near-surface OH concentrations in the flat-plate reacting flow simulations. The importance of the ER-type reactions require further identification with detailed data on the near-surface OH concentrations in the flat-plate reacting flow experiments.

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