论文部分内容阅读
运用BOC-MP方法对Cu（111）、Cu（110）上CO2＋H2合成甲醇的甲酸基机理中的可能基元反应步骤的动力学参数进行了计算．在此基础上，结合MonteCarlo模拟技术对该反应过程进行了随机模拟．模拟结果表明，该反应在钢的两种不同单晶表面上的反应活化能值非常接近（其比值为1：1.2，基本吻合于实验值），表明该反应活性与催化剂表面原子排布的关系不甚紧密，即该反应为一非结构敏感反应．
The BOC-MP method was used to calculate the kinetic parameters of the possible elementary reaction steps in the formate mechanism of methanol synthesis over Cu (111) and Cu (110). On this basis, the reaction process was stochastically simulated with Monte Carlo simulation. The simulation results show that the reaction activation energy values of the reaction on two different single crystal surfaces of the steel are very close (the ratio is 1: 1.2, which is basically consistent with the experimental value), indicating that the reaction activity is related to the atomic arrangement of the catalyst surface Not very close, that the reaction is a nonstructurally sensitive reaction.