CO–NO CATALYTIC SURFACE REACTION ON BODY-CENTERED CUBIC STRUCTURE: MONTE CARLO STUDY

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 of CO 2 starts as soon as y CO departs from zero, which is consistent with the experimental results. The ER mechanism does not affect the production of N 2. The effect of diffusion of CO and N are found very little on the steady state reactive region where the concentration of CO is very high.