Water Gas Shift Reaction： A Monte Carlo Simulation  

作　　者：Waqar AHMAD Akhtar HUSSAIN 

机构地区：[1]Physics Research Division, Pakistan Institute of Nuclear Science and Technology, PO Nilore, Islamabad, Pakistan

出　　处：《Chinese Physics Letters》2006年第9期2602-2605,共4页中国物理快报（英文版）

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.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.

关 键 词：KINETIC PHASE-TRANSITIONS SURFACE-REACTION MODEL HETEROGENEOUS CATALYSIS NITROGEN CHEMISORPTION MECHANISM TUNGSTEN DIAGRAM FACE 

分 类 号：O35[理学—流体力学] O4-39[理学—力学]