The dynamical behavior of a modified Yaldram–Khan model for the catalytic reduction of NO on a surface is studied by Kinetic Monte Carlo simulations. In this modified model, temperature effects are incorporated as desorption rates of the N and CO species. How the presence of contaminants in the gas phase affects the catalytic process is also analyzed by including impurities that can be adsorbed on the lattice and once there remain inert. When N desorption is included, a reactive window appears that is not present in the original YK model on a square lattice. When CO desorption is added large fluctuations appear in the coverages, the system can take a long time to stabilize, during this period, a long lasting reactive state exists that disappears when the stability is reached. When nondesorbing impurities are added, the discontinuous transition to a CO poisoned phase that presents the original YK model disappears, the coverages become continuous, and a nonreactive steady-state is rapidly reached.

中文翻译：

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具有物种解吸和不能解吸杂质的表面上的 NO 催化还原模型

通过动力学蒙特卡罗模拟研究了改进的 Yaldram-Khan 模型在表面催化还原 NO 的动力学行为。在这个修改后的模型中，温度效应被纳入 N 和 CO 物质的解吸速率。还通过包括可以吸附在晶格上并且一旦保持惰性的杂质来分析气相中污染物的存在如何影响催化过程。当包括 N 解吸时，会出现一个反应窗口，该窗口在方形晶格上的原始 YK 模型中不存在。当加入 CO 脱附后，覆盖率出现较大波动，系统可能需要很长时间才能稳定，在此期间，存在一个持久的反应状态，当达到稳定时消失。当添加非解吸杂质时，