Non equivalent adsorption sites on the ZGB catalytic reaction model

TL;DR

This study introduces a site-dependent modification to the ZGB catalytic model, revealing that the non-physical O-poisoned state disappears when O2 adsorption sites are absent, as shown through Monte Carlo simulations.

Contribution

It presents a novel site-dependent variation of the ZGB model and analyzes its phase diagram, highlighting the impact on the O-poisoned state.

Findings

O-poisoned state disappears without O2-only adsorption sites

Phase diagram depends on CO partial pressure and adsorption probabilities

Modified model differs from the standard ZGB model in key aspects

Abstract

We studied in this work a modified version of the Ziff, Gulari and Barshad (ZGB) model in which the adsorption probabilities of CO and O2 are site dependent. We employed Monte Carlo simulations to determine the phase diagram of the model as a function of the partial pressure of CO in the gaseous phase, and of the relative adsorption probabilities. For the case where there is no site with affinity only to O2 adsorption, we found that the non physical O-poisoned state disappears. This feature can not be seen in the usual ZGB model.