运用BOC一MP方法对Cu(110),Cu(111),Pd(111)Au(111)等过渡金属催化的WGS反应的可能微观动力学步骤进行了详尽的能学数据计算,并结合Monte Carlo方法对WGS反应的表面氧化还原机理进行了计算机模拟.结果表明,Cu的催化活性优于Pd,Au的催化活性,并获得了相应金属上WGS反应的表观活化能及动力学指前因子(相对值);在此基础上,对该反应的结构敏感性进行了研究,发现该反应为一结构敏感反应,与实验结果相符. The BOC-MP method is used to calculate the possible micro-kinetic steps of transition metal-catalyzed WGS reactions such as Cu (110), Cu (111) and Pd (111) Au (111) Method was used to simulate the surface redox mechanism of WGS reaction.The results showed that the catalytic activity of Cu was better than that of Pd and Au and the apparent activation energy and kinetic index Relative value). On this basis, the structural sensitivity of the reaction was studied and the reaction was found to be a structurally sensitive reaction, consistent with the experimental results.