高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (5): 779.

• 论文 • 上一篇    下一篇

Cu(111)与Cu(110)上水煤气变换反应的微观动力学分析及MonteCarlo模拟

王贵昌, 崔永斌, 王远洋, 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:1997-03-31 出版日期:1998-05-24 发布日期:1998-05-24
  • 通讯作者: 孙予罕
  • 作者简介:王贵昌,男,33岁,博士.
  • 基金资助:

    国家杰出青年科学基金

Microkinetic Analysis of Water Gas Shift Reaction Over Cu(110), Cu(111) Surfaces and Monte Carlo Simulation of Its Mechanism

WANG Gui-Chang, CUI Yong-Bin, WANG Yuan-Yang, SUN Yu-Han, ZHONG Bing   

  1. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, 030001
  • Received:1997-03-31 Online:1998-05-24 Published:1998-05-24

PDF (PC)

被引次数

3

摘要： 通过对Cu(111)与Cu(110)晶面上水煤气变换反应中基元步骤动力学参数的计算及表面氧化还原机理的MonteCarlo模拟,发现该反应为结构敏感反应,其表观活化能强烈地依赖于催化剂的表面结构,从而在一定程度上从分子水平阐明了催化剂表面结构对反应活性的影响.

关键词: 水煤气变换, 微观动力学, MonteCarlo模拟, 反应概率, 结构敏感

Abstract: The kinetic parameters of water gas shift reaction catalyzed by Cu(111) and Cu(110) were calculated by means of BOC-MP empirical method, and then its mechanism was simulated by Monte Carlo method. The different apparent activation energies(in relativity) were found for Cu(111) and Cu(110) surfaces(i.e . 1.61 and 1.0 kJ/mol, similar to the experiment data). This result indicates that the water gas shift reaction is a structure sensitive reaction.

Key words: Water gas shift reaction, Microkinetics, Monte Carlo simulation, Reaction probability, Structure sensitive

中图分类号: 

TrendMD: