| Cu(111)与Cu(110)上水煤气变换反应的微观动力学分析及Monte Carlo模拟 |
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| 引用本文： | 王贵昌,崔永斌,王远洋,孙予罕,钟炳. Cu(111)与Cu(110)上水煤气变换反应的微观动力学分析及Monte Carlo模拟[J]. 高等学校化学学报, 1998, 19(5): 779-782 |
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| 作者姓名： | 王贵昌 崔永斌 王远洋 孙予罕 钟炳 |
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| 作者单位： | 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 |
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| 基金项目： | 国家自然科学基金，29625307， |
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| 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Monte Carlo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.
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| 关 键 词： | 水煤气变换 微观动力学 Monte Carlo模拟 反应概率 结构敏感 |
| 修稿时间： | 1997-03-31 |
Microkinetic Analysis of Water Gas Shift Reaction Over Cu(110),Cu(111)Surfaces and Monte Carlo Simulation of Its Mechanism |
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| WANG Gui-Chang,CUI Yong-Bin,WANG Yuan-Yang,SUN Yu-Han,ZHONG-Bing. Microkinetic Analysis of Water Gas Shift Reaction Over Cu(110),Cu(111)Surfaces and Monte Carlo Simulation of Its Mechanism[J]. Chemical Research In Chinese Universities, 1998, 19(5): 779-782 |
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| Authors: | WANG Gui-Chang CUI Yong-Bin WANG Yuan-Yang SUN Yu-Han ZHONG-Bing |
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| 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. |
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| Keywords: | Water gas shift reaction Microkinetics Monte Carlo simulation Reaction probability Structure sensitive |
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