| Original Articles |
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Phase Diagram of Catalytic Oxidation of CO on the Surface--Subsurface of a Body-Centred Cubic Structure with Eley--Rideal Process: A Monte Carlo Simulation |
| A U. Qaisrani1;M. Khalid1;Musa Kaleem Baloch2 |
| 1Department of Physics, Gomal University, D. I. Khan, Pakistan
2Department of Chemistry, Gomal University, D.I. Khan, Pakistan |
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| Cite this article: |
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A U. Qaisrani, M. Khalid, Musa Kaleem Baloch 2004 Chin. Phys. Lett. 21 1838-1841 |
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Abstract Monte Carlo simulation is used to explore the effects of the Eley-Rideal (ER) process on the phase diagram of the Langmuir--Hinshelwood (LH) type monomer--dimer (CO--O2) catalytic reaction on the surface and subsurface of a body-centred cubic structure, which extends to only two layers in the z-direction. The dimer (O2) is adsorbed in such a way that it takes one surface site whereas the second site is from the subsurface. For this mechanism, an interesting situation develops. The production rate of CO2 is found to be consistent with experiment. The qualitative trend of the surface oxygen coverage is not consistent with the experimental situation in one model while it is found to be consistent with that in another model, i.e. the coverage of surface oxygen decreases slowly with increase of concentration of CO (yCO). Moreover, the production of CO2 can be predicted in the form of a mathematical relation.
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| Keywords:
82.65.+r
83.10.Rs
87.15.Aa
02.70.Uu
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Published: 01 September 2004
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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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