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化学学报
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化学学报 ›› 1998, Vol. 56 ›› Issue (9): 867-872. 上一篇    下一篇

研究论文

不同金属催化水煤气变换反应活性的Monte Carlo模拟研究

王贵昌;崔永斌;孙予罕;钟炳   

  1. 中国科学院山西煤炭化学研究所.太原(030001);煤转化国家重点实验室
  • 发布日期:1998-09-15

Study on the activity of water gas shift reaction catalyzed by several metals using Monte Carlo simulation

Wang Guichang;Cui Yongbin;Sun Yuhan;Zhong Bing   

  1. Shanxi Inst Coal Chem., CAS.Taiyuan(030001)
  • Published:1998-09-15

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751

被引次数

11 | 2

运用BOC-MP方法对Cu(110),Cu(111),Pd(111)和Au(111)等过渡金属催化的WGS反应的可能微观动力学步骤进行了详尽的能学数据计算,并结合MonteCarlo方法对WGS反应的表面氧化还原机理进行了计算机模拟。结果表明,Cu的催化活性优于Pd,Au的催化活性,并获得了相应金属上WGS反应的表观活化能及动力学指前因子(相对值);在此基础上,对该反应的结构敏感性进行了研究,发现该反应为一结构敏感反应,与实验结果相符。

关键词: 蒙特卡洛模拟, 反应动力学, 水煤气, 一氧化碳变换, 单金属催化剂, 铜, 金, 钯, 催化活性, 结构

In this paper, the microkinetic parameters of water gas shift reaction catalyzed by Cu(110), Cu(111), Au(111) and Pd(111) have been calculated by means of BOC-MP empirical method, and then its surface redox mechanism has been simulated by Monte Carlo method. During the Monte Carlo simulation, the transition probability (P～i) was defined by us. The apparent activation energies (in relative values) were obtained i.e., the ratio is 1:1.34:3.2:3.6 for Cu(110), Cu(111), Au (111) and Pd(111). The simulation results suggest that Cu is more acitve than other metals and water gas shift reaction is a structure sensitive reaction.

Key words: MONTE CARLO SIMULATION, REACTION KINETICS, WATER GAS, CARBON MONOXIDE CONVERSION, SINGLE-METAL REFORMING CATALYST, COPPER, GOLD, PALLADIUM, CATALYTIC ACTIVITY, STRUCTURE

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