(0001) surface showed a slight change in structural features of the surface indicating the influence of adsorption-induce depassivation. Hou et al. conducted research on passive films, focusing on the γ-FeOOH structure, which was also observed in the outer passive layer. The ReaxFF MD simulations were conducted using the NVT ensemble with a time step of 0.25 fs, running for 0.5 ns. The perfect γ-FeOOH (100), (001), and defective (001) surfaces showed high resistance to degradation in pure water. However, a defective (100) surface led to significant lattice distortion due to the water infiltration in between the surface layers. At the defect site, water molecules outcompete the Fe-O bonds of the γ-FeOOH structure by bonding through the oxygen atoms of water molecules. This eventually peeled down the defective layer from the surface and resulted in corrosion products such as Fe(OH) + , Fe 2+ , ions and Fe(OH)2