| CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY |
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A Monte Carlo Simulation of a Monomer Dimer CO-O2 Catalytic Reaction on the Surface and Subsurface of a Face-centered Cubic Lattice |
| K. Iqbal, A. Basit**
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Theoretical Plasma Physics Division, Pakistan Institute of Nuclear Science and Technology, Nilore, Islamabad, Pakistan
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| Cite this article: |
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K. Iqbal, A. Basit 2011 Chin. Phys. Lett. 28 048201 |
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Abstract The presence of oxygen in the subsurface in monomer-dimer reactions (CO-O2 and NO−CO) is observed experimentally. The effect of subsurface oxygen on a CO-O2 catalytic reaction on a face-centered cubic (FCC) lattice is studied using Monte Carlo simulation. The effect of adding subsurface neighbours on the phase diagram is also extensively explored. It is observed that the subsurface oxygen totally eliminates the typical second order phase transition. It is also shown that the introduction of the diffusion of O atoms and the subsurface of the FCC lattice shifts the single transition point towards the stoichiometric ratio.
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| Keywords:
82.65.+r
82.20.Wt
64.60.Ht
02.70.Uu
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Received: 30 July 2010
Published: 29 March 2011
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| PACS: |
82.65.+r
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(Surface and interface chemistry; heterogeneous catalysis at surfaces)
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82.20.Wt
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(Computational modeling; simulation)
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64.60.Ht
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(Dynamic critical phenomena)
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02.70.Uu
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(Applications of Monte Carlo methods)
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