The adsorption of CO and desorption of CO₂ interacting with the Pt (111) surface was investigated using Kinetic Monte Carlo (kMC) simulation. The processes involved an elementary oxidation/reduction reaction (ORR). In comparison with standard density functional theory (DFT), kMC can simulate systems at practical time scale since it is concerned with the elementary reactions of the CO and O₂ molecules adsorbed in the surface of the Pt system. The DFT results provide reliable estimates for adsorption and desorption energy barriers. The standard Arrhenius' equation serves as a working model to define the temperature dependence of individual elementary reaction rates (k). By incorporating the proper k obtained from DFT calculations into the kMC simulations, the study was able to reproduce acceptable result in agreement with practical microscopic reaction step occurring in the exhaust of gasoline engines. Thus, the kMC provides useful insight in the involved ORR steps in the interaction of CO and O₂ with Pt. The ORR is sensitive to O–O dissociation compared with CO adsorption

中文翻译：

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与Pt（111）表面相互作用的CO吸附和CO 2解吸：结合的密度泛函理论和动力学蒙特卡洛模拟

使用动力学蒙特卡洛（kMC）模拟研究了与Pt（111）表面相互作用的CO的吸附和CO _2的解吸。该过程涉及基本的氧化/还原反应（ORR）。与标准密度泛函理论（DFT）相比，kMC可以在实际时间范围内模拟系统，因为它关注CO和O ₂的元素反应。分子吸附在铂体系的表面。DFT结果提供了吸附和解吸能垒的可靠估计。标准的Arrhenius方程可作为工作模型来定义各个基本反应速率（k）的温度依赖性。通过将从DFT计算中获得的合适的k合并到kMC模拟中，该研究能够重现可接受的结果，与汽油发动机排气中发生的实际微观反应步骤相符。因此，kMC在CO和O ₂与Pt相互作用的ORR步骤中提供了有用的见解。与CO吸附相比，ORR对O–O分解敏感