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Acta Physico-Chimica Sinica  1998, Vol. 14 Issue (04): 337-342    DOI: 10.3866/PKU.WHXB19980410
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.

Key wordsMethanol synthesis      Formate mechanism      Microkinetic analysis      Monte Carlo simulation      Reaction probability      Structure sensitivity     
Received: 14 July 1997      Published: 15 April 1998
Corresponding Authors: Sun Yu-Han   
Cite this article:

Wang Gui-Chang, Sun Yu-Han, Zhong Bing. Simulation to the Structure Sensitive of Cu Based catalyst for Methanol Synthesis. Acta Physico-Chimica Sinica, 1998, 14(04): 337-342.

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