Ziff-Gulari-Barshad Model in Zacros

The conceptual CO oxidation model by Ziff, Gulari and Barshad (ZGB) served as the first demonstration of kinetic phase transitions in heterogeneous catalytic systems.1 The model includes 3 irreversible events: non-dissociative adsorption of CO, dissociative adsorption of O2, and fast reaction between an O adatom and a CO adsorbate. Such a model can be easily set up in Zacros. In this tutorial we will discuss how to create the input files for such a simulation. By changing the molar fractions of the CO and O2 species, one can reproduce the phase diagram of the original paper by Ziff et al.1