“…The strength of the adsorptive interaction amongst the inhibitors and the electrocatalyst surface is influenced by the inherent properties of the inhibitor, such as electronic charges, polarizability, ionic potential, molecular structure, molecular volume, and HOMO-LUMO energy gap (DE), as evaluated from the quantum chemical and molecular dynamics simulation process. 30,38,42,45,46 The adsorptive interaction between the inhibitor molecule and the metal surface can be either physisorption or chemisorption in nature depending on the nature of the inhibitors, i.e., organic or inorganic. In case of the organic inhibitor (e.g., thiosemicarbazone derivatives, triazole-theophylline, and benzotriazole), the inhibitors have significant polar capacities containing electronegative functional groups and heteroatoms (N, S, O) that act as the adsorption center, which leads to electron donation to the unoccupied d orbitals of the metals in the electrode-forming coordination bonds.…”