ABSTRACT Computational chemistry approaches, such as density functional theory (DFT) based on the tight‐binding (DFTB) method, have been widely used to study interactions between the three inhibitors namely 1‐X‐4‐4'‐(–OCH 3 )‐styryl pyridinium iodides (X = CH 3 , C 2 H 5 , and C 3 H 7 ), and Fe(110) in a 2 M HCl medium. The intensity of these interactions was evaluated using interaction energies measured by several adsorption methods, which showed an III‐C 3 H 7 > II‐C 2 H 5 > I‐CH 3 trend. In this respect, parallel adsorption configurations proved more stable than other adsorption modes. However, all adsorption configurations featured covalent bonds between the carbon, oxygen, and iron atoms. Projected density of states (PDOS) diagrams confirmed the synergistic systems donation and counter‐donation interactions in the interacting systems. This research demonstrates that three organic compounds from the ionic liquid family, each with long carbon chains and terminal functional groups, enhance charge transfer and binding to the Fe(110) surface.
Mansour et al. (Thu,) studied this question.