合成甲醇Cu基催化剂结构敏感性的模拟

Simulation to the Structure Sensitive of Cu Based Catalyst for Methanol Synthesis

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 microkinetic data of methanol synthesis from CO2 and H2 catalyzed by Cu(111)and Cu(110) have been calculated by means of BOC-MP empirical method, and its formate mech-anism has been simulated by Monte Carlo method. It was found that the activation energies inCu(110) and Cu(111) are nearly equal (i.e., the ratio is 1:1:1 .2 ). This result suggest that the synthe-sis of CH3OH from CO2/H2 catalyzed by Cu based catalyst is not a structure sensitive reaction.