Aluminum and Mild Steel Inhibition Investigation Using Trithiocyanuric Acid: Insights from Density Functional Theory (DFT)

Abstract

<p>The study investigates the corrosion inhibition properties of Trithiocyanuric Acid (TTCA) on Aluminum and mild steel using Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations. The electronic properties of TTCA, including the highest occupied molecular orbital (E<sub>HOMO</sub>) of -7.617 eV and the lowest unoccupied molecular orbital (E<sub>LUMO</sub>) of -4.301 eV, yield an energy gap of 3.316 eV. The calculated absolute electronegativity was 5.959 eV, global hardness obtained was 1.658 eV, global softness was 0.603136 eV, global electrophilicity index was 1.449891 eV, and nucleophilicity was 0.689707 eV. The energy of back donation was also 0.689707 eV. The charge transfer parameters, ΔNFe and ΔNAl, are also 0.862989 eV and -0.21653 eV, respectively, indicating effective interaction with both metal surfaces. Functional groups in TTCA contribute significantly to its corrosion inhibition performance by facilitating alignment on the metal surfaces. The interaction mechanism is characterized as physisorption, with binding energy values falling within the range typical for this adsorption type. The results suggest that TTCA is a suitable corrosion inhibitor for Aluminum and mild steel, making it a promising molecule for industrial applications where metal protection is essential.</p>