Calculated study on the influence of pollutants on the stability of corrosion products

摘要

This study explores the influence of corrosion product layers on the protective properties of metal materials, particularly the effects of S and Cl ions on the structural stability of α - FeOOH and γ - FeOOH corrosion products. The influence of different anions on hydrogen bonding and charge density was studied by replacing the O atom in the crystal structure, and the corresponding infrared spectra were calculated. The results showed that although the substitution of S ions reduced the number of hydrogen bonds, the overall stability remained good, and some S-H bonds were enhanced; The substitution of Cl ions significantly reduces the number and strength of hydrogen bonds, while also disrupting the symmetry of the structure, resulting in a significant decrease in structural stability. We found that the effect of Cl ions on γ - FeOOH is much greater than that on α - FeOOH, while the effect of S ions on the two corrosion products is not significantly different.