Theoretical Study and Virtual Screening of Nitrogen‐Containing Corrosion Inhibitors Based on Quantitative Structure–Activity Relationship

Abstract

AbstractNitrogen‐containing corrosion inhibitors have a wide range of promising applications, and current conventional corrosion design and evaluation methods are largely based on empirical speculation and extensive exploratory experiments. Unfortunately, these efforts are often associated with high costs, long lead times, and a lot of “blind work.” In this work, we have computationally screened the quantum chemical parameters of five nitrogen‐containing corrosion inhibitor molecules and their corrosion inhibition properties by a molecular simulation method based on density functional theory calculations. The ultimate relationship between the corrosion inhibition efficiency (IE) of an adsorbent and its quantum chemical parameters was analyzed using linear regression by comparing the various quantum mechanical parameters of each inhibitor molecule, as well as the fraction of electrons (ΔN) that are transferred to the metal surface from the chemisorbed inhibitor molecule. Five different nitrogen‐containing corrosion inhibitor molecules were screened based on structural similarity. Meanwhile, their corrosion inhibition performance was evaluated using the most relevant structure–activity equations. The results showed that the synergistic effect between the corrosion inhibition performance and the orbital energies of highest occupied molecular orbital and lowest unoccupied molecular orbital was optimal under the HF/6‐31G(d) method, and the corresponding structure–activity relationship was established. Based on these results, a specific inhibitor molecule was found to have excellent corrosion inhibition performance with a predicted corrosion IE of up to 94.12 %.