物理化学学报 >> 1998, Vol. 14 >> Issue (04): 337-342.doi: 10.3866/PKU.WHXB19980410

研究论文 上一篇    下一篇

合成甲醇Cu基催化剂结构敏感性的模拟

王贵昌, 孙予罕, 钟炳   

  1. 中国科学院山西煤炭化学研究所，煤转化国家重点实验室，太原 030001
  • 收稿日期:1997-07-14 修回日期:1997-12-16 发布日期:1998-04-15
  • 通讯作者: 孙予罕

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

Wang Gui-Chang, Sun Yu-Han, Zhong Bing   

  1. State Key Laboratory of Coal Conversion,Institute of Coal Chemistry,Chnese Academy of Science,Taiyuan 030001
  • Received:1997-07-14 Revised:1997-12-16 Published:1998-04-15
  • Contact: Sun Yu-Han

PDF

2822

赞

摘要：

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Monte Carlo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．

关键词: 甲醇合成, 甲酸基机理, 动力学分析, Monte Catrlo模拟, 反应概率, 结构敏感

Abstract:

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 mechanism has been simulated by Monte Carlo method. It was found that the activation energies in Cu(110) and Cu(111) are nearly equal (i.e., the ratio is 1:1:1 .2 ). This result suggest that the synthesis of CH3OH from CO2/H2 catalyzed by Cu based catalyst is not a structure sensitive reaction.

Key words: Methanol synthesis, Formate mechanism, Microkinetic analysis, Monte Carlo simulation, Reaction probability, Structure sensitivity