Water Gas Shift Reaction: A Monte Carlo Simulation

The water gas shift (WGS) reaction is a process of industrial importance. In this reaction carbon monoxide reacts with water on a catalytic surface to form CO₂ and H₂. We study this reaction with thermal (Langmuir--Hinshelwood) and non-thermal (precursor and Eley--Rideal) reaction mechanisms using the techniques of Monte Carlo computer simulation. The details of surface coverages and production rates are given as a function of CO partial pressure. The diffusion of species on the surface as well as their desorption from the surface is also introduced to include temperature effects. The phase diagrams of the system have been drawn to observe the behaviour of reacting species on the surface. The study reveals that the production rates are higher for non-thermal precursor mechanism and are in agreement with the experimental finding.