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Monte Carlo Study of CO-NO Catalytic Surface Reaction Including CO-CO Repulsion

Chinese Physics Letters 2006年第4期23卷 1034-1037页

作者： Waqar Ahmad Musa Kaleem Baloach Physics Research Division Pakistan Institute of Nuclear Science and Technology PO Nilore Islamabad Pakista Department of Chemistry Gomal University D.I. Khan Pakistan

The CO-NO reaction on a catalytic surface is studied by using Langmuir-Hinshclwood thermal mechanism with Monte Carlo computer simulation. In this model, a novel concept of CO CO repulsion is introduced, which has experimental evidence due to the formation of dipoles when these molecules are chemisorbed on the surface. The system is investigated by applying two approaches of NO dissociation. In the first ***, NO always decomposes into N and O before adsorption on the surface, In the second case, NO adsorbs on the surface molecularly and then dissociates into N and O if a vacancy is present in its adjacent neighbourhood. The steady state reactive window （i.e. the continuous production of CO2 and N2） is obtained only with the diffusion of N-atoms on the surface, which extends with CO-CO repulsion in the first, case. Itowever, in the second case, reactive window is obtained with CO-CO repulsion alone, The reactive window width in this case is reasonably large. The first-order phase transition is eliminated in both the cases with CO-CO repulsion.

关键词： kinetic phase-transitions SQUARE LATTICE HEXAGONAL SURFACES REACTIONMODEL NITRIC-OXIDE SIMULATION MECHANISM

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Effect of Precursor Mechanism on CO-NO Catalytic Reaction on Body-Centred Cubic Structure： Monte Carlo Simulation

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Chinese Physics Letters 2005年第9期22卷 2422-2425页

作者： A. U. Qaisrani M. Khalid M. K. Khan Department of Physics Gomal University Dera Ismail Khan Pakistan Department of Physics Quaid-i-Azam University Islamabad Pakistan

The CO-NO catalytic reaction on body-centred cubic （bcc） lattice is studied by Monte Carlo simulation. The simple Langmuir-Hinshelwood （LH） mechanism yields a steady reactive window, which is separated by continuous and discontinuous irreversible phase transitions. The effect of precursor mechanism on the phase diagram of the system is also studied. According to this mechanism, the precursor motion of CO molecules is considered only on the surface of bcc lattice. Some interesting observations are reported.

关键词： kinetic phase-transitions SURFACE-REACTION MODEL SUBSURFACE OXYGEN HEXAGONAL SURFACES SQUARE LATTICE REDUCTION PLATINUM PT(100) O-2

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Water Gas Shift Reaction： A Monte Carlo Simulation

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Chinese Physics Letters 2006年第9期23卷 2602-2605页

作者： Waqar AHMAD Akhtar HUSSAIN Physics Research Division Pakistan Institute of Nuclear Science and Technology PO Nilore Islamabad Pakistan

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

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