ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 1998,Vol.14>> Issue(04)>> 337-342     doi: 10.3866/PKU.WHXB19980410         中文摘要
Simulation to the Structure Sensitive of Cu Based catalyst for Methanol Synthesis
Wang Gui-Chang, Sun Yu-Han, Zhong Bing
State Key Laboratory of Coal Conversion,Institute of Coal Chemistry,Chnese Academy of Science,Taiyuan 030001
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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.

Keywords: Methanol synthesis   Formate mechanism   Microkinetic analysis   Monte Carlo simulation   Reaction probability   Structure sensitivity  
Received: 1997-07-14 Accepted: 1997-12-16 Publication Date (Web): 1998-04-15
Corresponding Authors: Sun Yu-Han Email:

Cite this article: Wang Gui-Chang, Sun Yu-Han, Zhong Bing. Simulation to the Structure Sensitive of Cu Based catalyst for Methanol Synthesis[J]. Acta Phys. -Chim. Sin., 1998,14 (04): 337-342.    doi: 10.3866/PKU.WHXB19980410
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