Siberian Federal University

This study presents an investigation into the peroxide oxidation of methane under mild conditions using ZSM‑5 zeolite catalysts modified with iron and copper through kinetic modeling. The focus is on elucidating the effect of active site structure and the interaction mechanism of reactants with the catalyst surface on the efficiency and selectivity of the process. It is shown that copper introduction increases the total number of active sites and enhances methane conversion, although iron demonstrates higher intrinsic activity for methane activation due to differences in sorption and reactivity. An extended kinetic scheme comprising nine elementary steps involving major and intermediate reaction products was developed. A system of differential equations was proposed to describe the reaction kinetics, with parameters derived from experimental data, theoretical estimations, and literature values. The analysis revealed that methane solubility, catalyst surface sorption behavior, and competitive adsorption of reactants on active sites are critical factors influencing the reaction pathway. Simulations performed in Mathcad demonstrated good agreement between model predictions and experimental data, confirming the validity of the proposed kinetic approach. The proposed model provides a useful framework for predicting the behavior of similar catalytic systems and optimizing reaction parameters for transition metal‑based zeolite oxidation processes