| Water Gas Shift Reaction： A Monte Carlo Simulation |
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| 作者姓名： | Waqar AHMAD Akhtar HUSSAIN |
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| 作者单位： | Physics Research Division, Pakistan Institute of Nuclear Science and Technology, PO Nilore, Islamabad, Pakistan |
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| 摘 要： | The water gas shift （WGS） reaction is reacts with water on a catalytic surface a process of industrial importance to form CO2 and H2. We study this In this reaction carbon monoxide reaction with thermal （Langmuir- Hinshelwood） and non-thermal （precursor and Eley-Rideal） reaction mechanisms using the techniques of Monte Carlo computer simulation. The details of surface coverages and production rates are given as a function of CO partial pressure. The diffusion of species on the surface as well as their desorption from the surface is also introduced to include temperature effects. The phase diagrams of the system have been drawn to observe the behaviour of reacting species on the surface. The study reveals that the production rates are higher for non-thermal precursor mechanism and are in agreement with the experimental finding.
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| 关 键 词： | Monte Carlo模拟 接触表面 一氧化碳 计算机模拟 局部压力 水气 |
| 收稿时间： | 2006-04-17 |
| 修稿时间： | 2006-04-17 |
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