Revealing the atomic-scale mechanism of organic corrosion inhibitors in suppressing anodic dissolution of metals via ab initio molecular dynamics and metadynamics simulations: A case study of sorbitol on aluminum

Computational simulation methods have become a popular approach to study the adsorption behavior of corrosion inhibitor molecules on metal surfaces. In this work, using sorbitol as a model corrosion inhibitor, we investigate the differences in anodic dissolution kinetics of aluminum before and after the adsorption of organic corrosion inhibitor molecules combining ab initio molecular dynamics with metadynamics. The results indicate that the adsorption of inhibitor molecules restricts the migration of Al ions during the initial dissolution process, hindering their hydration and consequently slowing down the initial dissolution kinetics. Our work provides a new perspective for the computational study of corrosion inhibition mechanisms.