Functional Pyromellitic Diimide as a Corrosion Inhibitor for Galvanized Steel: An Atomic-Scale Engineering

[Image: see text] Corrosion of metal/steel is a major concern in terms of safety, durability, cost, and environment. We have studied a cost-effective, nontoxic, and environmentally friendly pyromellitic diimide (PMDI) compound as a corrosion inhibitor for galvanized steel through density functional theory. An atomic-scale engineering through the functionalization of PMDI is performed to showcase the enhancement in corrosion inhibition and strengthen the interaction between functionalized PMDI (F-PMDI) and zinc oxide (naturally existing on galvanized steel). PMDI is functionalized with methyl/diamine groups (inh1 (R = −CH(3), R′ = −CH(3)), inh2 (R = −CH(3), R′ = −CH(2)CH(2)NH(2)), and inh3 (R = −C(6)H(3)(NH(2))(2), R′ = −CH(2)CH(2)NH(2)). The corrosion inhibition parameters (e.g., orbital energies, electronegativity, dipole moment, global hardness, and electron transfer) indicate the superior corrosion inhibition performance of inh3 (inh3 > inh2 > inh1). Inh3 (∼182.38 kJ/mol) strongly interacts with ZnO(101̅0) compared to inh2 (∼122.56 kJ/mol) and inh1 (∼119.66 kJ/mol). The superior performance of inh3 has been probed through charge density and density of states. Larger available states of N and H (of inh3) interact strongly with Zn and O(surf) (of the surface), respectively, creating N–Zn and H–O(surf) bonds. Interestingly, these bonds only appear in inh3. The charge accumulation on O(surf), and depletion on H(s), further strengthens the bonding between inh3 and ZnO(101̅0). The microscopic understanding obtained in this study will be useful to develop low-cost and efficient corrosion inhibitors for galvanized steel.