引用本文:
王贵昌, 孙予罕, 钟炳. 合成甲醇Cu基催化剂结构敏感性的模拟[J]. 物理化学学报,
1998, 14(04): 337-342.
doi:
10.3866/PKU.WHXB19980410
Citation: Wang Gui-Chang, Sun Yu-Han, Zhong Bing. Simulation to the Structure Sensitive of Cu Based catalyst for Methanol Synthesis[J]. Acta Physico-Chimica Sinica, 1998, 14(04): 337-342. doi: 10.3866/PKU.WHXB19980410
Citation: Wang Gui-Chang, Sun Yu-Han, Zhong Bing. Simulation to the Structure Sensitive of Cu Based catalyst for Methanol Synthesis[J]. Acta Physico-Chimica Sinica, 1998, 14(04): 337-342. doi: 10.3866/PKU.WHXB19980410
合成甲醇Cu基催化剂结构敏感性的模拟
English
Simulation to the Structure Sensitive of Cu Based catalyst for Methanol Synthesis
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.
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