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    Ziff-Gulari-Barshad model with reactive sulfur: Mean field approximation and Monte Carlo simulations

    Marcelo Freitas de Andrade*,† and Mauricio Girardi*,‡

    • *These authors contributed equally to this work.
    • †Contact author: marcelo.andrade@ufsc.br
    • ‡Contact author: mauricio.girardi@ufsc.br

    Phys. Rev. E 114, 024136 – Published 18 August, 2026

    DOI: https://doi.org/10.1103/5w99-ldht

    Abstract

    In this work, we propose and study an extension of the Ziff-Gulari-Barshad (ZGB) model for heterogeneous catalysis that incorporates sulfur (S) alongside the reactive gaseous species CO and O2. By accounting for the formation and desorption of SO2 and COS, this model introduces reactions that alter the system's dynamic behavior. Through Monte Carlo simulations and site mean-field (SMF) approximations, we characterize the steady-state phase diagram which now presents new S-rich absorbing phases. We introduce an aggregation factor in the SMF approach to recover the continuous phase transition that is typically absent in standard mean-field treatments. Our results indicate that the second-order transition line between the active and the pure O absorbing phase remains belonging to the directed percolation universality class. Notably, we observe a promotion effect where small concentrations of sulfur enhance CO2 production by approximately 5% when compared to the pure ZGB model. This phenomenon is attributed to the efficient creation of vacant sites by sulfur-oxygen reactions, which optimizes the surface coverage and prevents CO poisoning.

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