Abstract
Herein, the effect of a mediums' pH on the interfacial interactions between proline (Pro) amino acid and tin metal was studied. In this work, acidic and near-neutral pH values were considered. DFT-based calculations and Monte Carlo simulations were carried out in the aqueous phase to understand the role of pH in Pro/tin interactions. To confirm this role in terms of inhibition efficiency, the CC and AC electrochemical techniques were used. Based on the calculated parameters, it was outlined that the partially protonated Pro form exhibits significant affinity to interact with tin metal in near-neutral media. However, in acidic media, its affinity is decreased, whereas the full protonated form was found to be solvated in the solution and its interaction with the tin surface was not favorable. These findings indicated that the inhibition capability of Pro for tin could be better in near-neutral media than in acidic media. This expected behavior was confirmed experimentally, wherein an inhibition effectiveness of around 65% was obtained for Pro at pH 5, and 16% was observed at pH 2. Additionally, the results highlight the capability of employing computational studies to predict the prevention efficiency of anti-corrosion compounds by varying the solution pH.