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用二元方格网络表示Ｃｕ（１１１）单晶表面上吸附活性位构型，建立了一个水－气转移反应的蒙特卡罗模型；对水－气转移反应的动力学进行了模拟，并研究了可逆吸附在表面反应中的重要作用．当水的解离吸附为反应的决速步骤时，模拟得到的ＣＯ和Ｈ２Ｏ的反应级数与Ｃａｍｐｂｅｌ等的单晶实验结果一致．模拟研究还表明，可逆吸附不仅可以抑制催化剂表面同种吸附物种ｃｌｕｓｔｅｒ的形成，而且可以不断提供新的吸附活性位，从而使表面反应稳定进行得以维持．
The binary lattice network is used to represent the active site configuration on the surface of Cu (111) single crystal, and a Monte Carlo model of water-gas shift reaction is established. The kinetics of water-gas shift reaction is simulated and studied The important role of reversible adsorption in the surface reaction. When the dissociative adsorption of water is the rate-determining step of the reaction, the reaction order of CO and H 2 O obtained by simulation is consistent with that of Campbel et al. Simulation studies also show that reversible adsorption can not only inhibit the formation of clusters of the same species adsorbed on the catalyst surface, but also continuously provide new active sites for adsorption so that the surface reaction can be maintained stably.