CO催化氧化模型，包括CO解吸和扩散、O排斥和气相中的杂质
A model for the catalytic oxidation of CO that includes CO desorption and diffusion, O repulsion, and impurities in the gas phase
摘要：
我们提出了动力学蒙特卡罗模拟探索非平衡相图的修改Ziff-Gulari-Barshad（ZGB）动态晶格气模型的一氧化碳（CO）的催化氧化表面上。修改后的模型包括同时存在的污染物在气相中，CO解吸，CO扩散，和吸附的氧（O）原子之间的强排斥，所有这些都已在实验系统中观察到。我们发现，强大的O-O排斥产生更高的反应速率，虽然在一个减少的反应压力窗口。在含有杂质的系统中，CO $_2$的生成速率大大降低，但这种影响可通过CO解吸和扩散来减轻。CO解吸具有拓宽反应压力窗口的作用，而CO扩散具有提高反应速率的作用。在某些参数制度的杂质的存在下破坏了反应和高CO覆盖相之间的不连续过渡。
英文摘要：
We present kinetic Monte Carlo simulations exploring the nonequilibrium phase diagram of a modified Ziff-Gulari-Barshad (ZGB) dynamic lattice-gas model for the catalytic oxidation of carbon monoxide (CO) on a surface. The modified model includes the simultaneous presence of contaminants in the gas phase, CO desorption, CO diffusion, and strong repulsion between adsorbed oxygen (O) atoms; all of which have been observed in experimental systems. We find that the strong O-O repulsion produces higher reaction rates, albeit in a reduced reactive pressure window. In systems with impurities, the CO$_2$ production rate is greatly reduced, but this effect is mitigated by CO desorption and diffusion. CO desorption has the effect of widening the reactive pressure window, while CO diffusion has the effect of increasing the reaction rate. In some parameter regimes the presence of impurities destroys the discontinuous transition between the reactive and high CO coverage phases.
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