CO+NO surface reaction model by Monte Carlo simulation

J.J. Luque, A. Gómez and A. Córdoba

Physica A: Statistical Mechanics and its Applications, 2004, vol. 331, issue 3, 505-516

Abstract: A CO+NO→CO2+12N2 surface reaction model is studied by means of Monte Carlo simulations. The surface is represented by triangular and square lattices and the diffusion of N and lateral interaction between reactant nearest-neighbor adatoms is considered. The influence of diffusion of N to generate a steady reactive window (SRW) on square lattice is analyzed. On a triangular lattice SRW exists even in the absence of diffusion of N. We consider repulsive and attractive lateral interaction between reactant pairs, and their effects in reactive zone are studied. With repulsive interaction and without diffusion, SRW vanished, but on a square lattice the diffusion of N helps to generate it, even increasing its width as diffusion grows. On a triangular lattice this effect is not produced. For attractive lateral interaction a SRW is formed in all cases and its width is not modified by diffusion of N at the range studied.

Keywords: Models of surface chemical reactions; Computer simulations; Monte Carlo simulations (search for similar items in EconPapers)
Date: 2004
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:331:y:2004:i:3:p:505-516

DOI: 10.1016/j.physa.2003.01.002

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