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中文摘要：
采用乙炔顺序加氢的反应机理,利用已报道的密度泛函理论（DFT）计算结果进行了乙炔加氢反应的微观反应动力学模拟,所得的乙炔加氢反应动力学具有共同的特征.利用实验获得的Pd/α-Al2O3 催化乙炔加氢反应动力学数据,对上述DFT 数据进行校验,发现经过不超过0.1 eV 的调整,微观反应动力学模拟结果与实验结果符合很好,说明DFT 数据是良好的微观反应动力学参数来源.利用优化后的动力学参数模拟了工业生产范围内的动力学,获得了速率控制步骤和表面物种等信息,可为双曲动力学模型的建立提供参考.
英文摘要：
The microkinetic modeling of hydrogenation of acetylene following a sequential hydrogenation mechanism was carried out based on density functional theory(DFT) results from other researchers. All the modeling results showed that the kinetic behavior of acetylene hydrogenation had some common characteristics. The kinetic parameters from the DFT results were adjusted according to the kinetic data obtained from the experiments over the Pd/α-Al2O3 catalyst. It was found that the microkinetic modeling results fitted well to the experimental results after adjustment within 0.1 eV, which indicated that DFT results could be a good resource for practical reaction kinetic modeling. Some key information for macrokinetic model building, rate determine steps and surface coverage were obtained from the microkinetic modeling using the optimized parameters under the industrial operation conditions.
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