“…In this paper, DFT was operated utilizing B3LYP with a basic 6-31 G/(d,p) process with Gaussian 09 programming. The quantum descriptors, for example, the fraction of electrons transferred from the inhibitor compound to the metal surface (∆N), softness (σ), LUMO and HOMO energy, total energy (E total ), dipole moment (µ), electronegativity (χ), global electrophilicity index (ω), and global hardness (η), which may be obtained through the following equations, where ηFe = 0 and χ = 7 eV [35]:…”