Iron-Catalyzed Chlorination of Titanium Oxides in Molten Salts: A Deep Neural Network-Based Mechanistic Study

Molten salt chlorination is a key industrial route for producing titanium tetrachloride (TiCl4), yet the atomistic catalytic role of iron (Fe) in the carbothermic chlorination of titanium oxides remains unclear. Here, the chlorination behavior of the NaCl–C–Cl2–FeTiO3 system was investigated by combining thermodynamic calculations with Ab Initio Molecular Dynamics (AIMD) and Deep Potential Molecular Dynamics (DPMD) simulations. AIMD results show that carbon adjacent to Fe exhibits enhanced react