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Detailed modeling of the oxidation of co on platinu: a monte-crlo model

机译:铂金氧化氧化的详细建模:Monte-Carlo模型

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A Monte Carlo (MC) model for the simulation of chemical reactions on a sruface coupled to a reactive gas phase with correct real-time dependence is presented.To avoid the shortcomings of the mean-field (MF) approximation.a lattice-gas model is used to describe the kinetics on the ractive surface.The local environemtn of an adosor atae modlecule is inlcuded explicityly.The corresponding master equationis solved by simulaion of stochastic processes with a Monte Carlo mehtod.THe model includes a description for theadsorption and desorption equilibria of CO and molecular oxygne on platinum as well as the sureface reaction of CO with O atoms.
机译:介绍了蒙特卡罗(MC)用于模拟与具有正确实时依赖性的反应气相耦合到反应气相的化学反应的蒙特卡罗(MC)模型。避免平均场(MF)近似的缺点。格子气体模型用于描述RactiveS表面上的动力学。透析性地透析了吸附剂ATAE Modlecule的局部环境。用蒙特卡罗Mehtod的随机过程的Simulai Simulai Simula解决了对应的主架构。该模型包括对换热和解吸均衡的描述铂的CO和分子氧基以及CO与O原子的固定反应。

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