Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (04): 337-342.doi: 10.3866/PKU.WHXB19980410

• ARTICLE • Previous Articles     Next Articles

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


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