采用密度泛函理论和周期性平板模型对氯乙烯在预吸附氧原子的Ag(100)面上选择性环氧化反应进行了模拟计算.结果表明,该反应首先由反应物生成中间体,再由中间体生成产物.由于氯乙烯是一种不对称的分子,所以该反应存在两种可能的途径.比较反应活化能可以发现,在一个反应通道中环氧氯乙烷要比氯乙醛的生成更容易;而在另一反应通道中,氯乙醛要易于环氧氯乙烷和乙酰氯的生成.同时还研究了中间体中碳原子和银原子的投影态密度(PDOS),以期更深入地了解两种不同反应途径活化能差异的原因. The selective epoxidation of vinyl chloride on the Ag (100) surface of preadsorbed oxygen atoms was simulated by means of density functional theory and periodic plate model. The results show that the reaction is initiated by the reactants to form intermediates and then Since the vinyl chloride is an asymmetric molecule, there are two possible ways for this reaction.Comparison of the activation energy shows that in a reaction channel, the molar ratio of epoxy chloride to chloroacetaldehyde Chloroacetaldehyde is more likely to be generated by the formation of epoxychloroethane and acetyl chloride in the other reaction channel.The PDOS of carbon and silver atoms in intermediates is also studied in order to make In-depth understanding of the difference between the activation of two different ways of reaction causes.