CO–NOCATALYTIC SURFACE REACTION ON BODY-CENTERED CUBIC STRUCTURE: MONTE CARLO STUDY

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

International Journal of Modern Physics C (IJMPC), 2005, vol. 16, issue 08, 1279-1291

Abstract: A Monte Carlo Simulation study of the monomer dimer(CO–NO)heterogeneous catalytic reaction on body-centered cubic structure (BCC) is presented. The effect of Eley–Rideal (ER), diffusion of nitrogen and carbon monoxide on the phase diagram is investigated. The steady reactive state is observed while using Langmuir–Hinsehelwood (LH) mechanism. Whenever the ER mechanism is included in our simulation, the production ofCO2starts as soon asyCOdeparts from zero, which is consistent with the experimental results. The ER mechanism does not affect the production ofN2. The effect of diffusion ofCOandNare found very little on the steady state reactive region where the concentration ofCOis very high.

Keywords: Eley–Rideal process; Monte Carlo simulation; phase diagram; catalytic reaction; carbon monoxide; nitrogen oxide (search for similar items in EconPapers)
Date: 2005
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DOI: 10.1142/S012918310500790X

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