Insights into surface–adsorbate interactions in corrosion inhibition processes at the molecular level

•2-((3-Methylpyridine-2-imino)methyl)phenol was tested as a corrosion inhibitor.•Its interaction with the surface was characterized using density functional theory.•Three stable adsorption configurations on Fe(1 1 0) surface were identified.

2-((3-Methylpyridine-2-imino)methyl)phenol (MPIMP) was investigated as a potential corrosion inhibitor for mild steel in 0.5 M HCl solution using impedance spectroscopy (IS). Changes in impedance parameters indicated that adsorption of MPIMP occurred on the mild steel surface. Three stable adsorption configurations for MPIMP on the Fe(1 1 0) surface were identified as a result of geometry optimization starting from several adsorption geometries using density functional theory (DFT). Involvement of the delocalized π-electrons of the aromatic rings in the interaction provides extra stabilization to the flat adsorption configurations.

Graphical abstractThe interaction of 2-((3-methylpyridine-2-imino)methyl)phenol (MPIMP) with the Fe(1 1 0) surface was clarified at the molecular level using density functional theory (DFT).Figure optionsDownload full-size imageDownload as PowerPoint slide