Computational study of 4-cyclohexylimidazolidin-2-one as a potential corrosion inhibitor for Sn (111) surface

Abstract

Tin is a metal that is employed extensively in all human undertakings. Therefore, its deterioration is not surprising. Research has been done all around the world to stop this undesirable corrosive process. Using the most significant density functional theory (DFT) parameters related to the molecular ability of the corrosion inhibitor, such as, energy gap, energy of highest occupied molecular orbital, and energy of lowest unoccupied molecular orbital, as well as issues related to chemical reactions, such as total hardness, softness, electronegativity, and electron fraction transitions from the anti-corrosion molecule to the tin atom, the possibility of 4-cyclohexylimidazolidin-2-one toward the corrosion inhibition on Sn (111) surface was studied. In addition to surface interactions between the inhibitor molecules and the tin surface, Monte Carlo simulation was used to calculate. The outcome demonstrated the inhibitor's robust interactions with the Sn (111) surface. These results lay the groundwork for creating environmentally friendly anti-corrosive inhibitors for the tin surface.