Inhibition Behavior for the Oxidation of Si‐Doped Fe3O4: A Combined Ab Initio Molecular Dynamics and Experimental Study

The magnetite oxidation process involves magnetite surface adsorption and O2 dissociation, and the presence of impurity elements such as silicon inevitably affects the magnetite surface adsorption process. To explore and analyze the surface adsorption and oxidation behaviors of silicon‐doped Fe3O4, thermogravimetric experiments and density functional theory methods are used to investigate the physicochemical properties of this material during magnetite oxidation. The results of experiments show that with the increase of SiO2 content, the peaks of the oxidation reaction gradually migrate to the high‐temperature region, the initial oxidation temperature of the mineral increases, and the average oxidation rate decreases. The results of calculations show that when the surface system is doped with Si atoms, the relaxation time of the adsorption and dissociation of oxygen on the surface is prolonged, and the presence of Si isomerization tends to stabilize the crystal lattice structure, reduce the migration of ions, and decrease the mineral's oxidizing properties. The manuscript explores and analyzes the surface adsorption and oxidation behavior of silicon‐doped Fe3O4 and investigates the physical and chemical properties of the material during magnetite oxidation using thermogravimetric experiments and density functional theory methods. The influence of SiO2 on the oxidation performance of magnetite is explored at the atomic scale.