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首页> 外文期刊>Applied Surface Science >The effect of inactive impurities on a surface in NO-CO reaction: A Monte Carlo simulation
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The effect of inactive impurities on a surface in NO-CO reaction: A Monte Carlo simulation

机译：惰性杂质对NO-CO反应中表面的影响：蒙特卡洛模拟

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摘要

The interaction among the reacting species in the NO-CO reaction on a metal catalytic surface that proceeds according to the Langmuir-Hinshelwood thermal mechanism is studied by means of Monte Carlo simulations. The study of this system is essential for the understanding of the influence of impurities on the catalytic oxidation of NO by CO. It is found that this complex system exhibits irreversible phase transitions between active states with sustained reaction and poisoned states without reaction. The same system has also been investigated by non-thermal (Eley-Rideal) mechanism. Both the phase diagrams of the surface coverage and the steady state production of CO_2 and N_2 are evaluated as a function of the partial pressures of the reactants in the gas phase. From this study, it is observed that with the increase of impurities, the production rate reduces and the reaction stops at a certain point. Moreover, the first order transition in the phase diagram converts into second order phase transition that is in accordance with the experimental findings. Therefore, the first order phase transition, which is a characteristic of such catalytic reactions, is eliminated.
机译：通过蒙特卡罗模拟研究了根据朗缪尔-欣谢尔伍德热机理进行的金属催化表面上的NO-CO反应中反应物种之间的相互作用。该系统的研究对于理解杂质对CO催化NO氧化的影响至关重要。发现该复杂系统在具有持续反应的活性状态和没有反应的中毒状态之间显示出不可逆的相变。还通过非热（Eley-Rideal）机制研究了同一系统。根据气相中反应物的分压来评估表面覆盖的相图以及CO_2和N_2的稳态产生。从该研究中，观察到随着杂质的增加，生产率降低并且反应在特定点处停止。此外，相图中的第一阶跃迁转换为与实验结果一致的第二阶跃迁。因此，消除了作为这种催化反应的特征的一阶相变。

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