| Original Articles |
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Monte Carlo Study of CO--NO Catalytic Surface Reaction Including CO--CO Repulsion |
| Waqar Ahmad1;Musa Kaleem Baloach2 |
| 1Physics Research Division, Pakistan Institute of Nuclear Science and Technology, PO Nilore, Islamabad, Pakistan
2Department of Chemistry, Gomal University, D.I. Khan, Pakistan |
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| Cite this article: |
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Waqar Ahmad, Musa Kaleem Baloach 2006 Chin. Phys. Lett. 23 1034-1037 |
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Abstract The CO--NO reaction on a catalytic surface is studied by using Langmuir--Hinshelwood 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 case, 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. However, 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.
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| Keywords:
82.65.+r
83.10.Rs
87.15.Aa
02.70.Uu
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Published: 01 April 2006
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| PACS: |
82.65.+r
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(Surface and interface chemistry; heterogeneous catalysis at surfaces)
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83.10.Rs
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(Computer simulation of molecular and particle dynamics)
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87.15.Aa
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02.70.Uu
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(Applications of Monte Carlo methods)
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