采用ＭｏｎｔｅＣａｒｌｏ方法模拟了ＣＯ２在Ｃｕ／ＺｎＯ催化剂上的解离反应，发现在ＣＯ２的解离过程中只有ＣＯ生成；若用Ｈ２对生成的表面吸附氧进行还原，所生成的Ｈ２Ｏ量与前期生成的ＣＯ量相同，说明在Ｃｕ／ＺｎＯ上ＣＯ２和Ｈ２之间发生了化学计量的氧化还原反应，即逆向水煤气反应可能以表面氧化还原反应机理进行。此外，通过比较模拟与实验结果，推断在本实验条件下，氢在ＺｎＯ上发生溢流。 The dissociation reaction of CO2 on Cu / ZnO catalyst was simulated by Monte Carlo method. It was found that only CO was formed during the dissociation of CO2. If H2 was used to reduce the surface adsorbed oxygen, the amount of H2O generated was similar to that of the previous generation The same amount of CO indicates that a stoichiometric redox reaction between CO2 and H2 occurs on the Cu / ZnO, that is, the reverse water gas reaction may proceed by the surface redox reaction mechanism. In addition, by comparing the simulation and experimental results, it is inferred that under the experimental conditions, hydrogen overflow occurs on the ZnO.