Theoretical and experimental research of the ability of quinolin-8-ol compound derivative to inhibit C-steel corrosion in a molar hydrochloric acid environment

Abstract

In this work, the effectiveness of 5-((2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazol-1-yl)methyl)quinoline-8-ol (NDIQ) as a corrosion inhibitor for carbon- steel (C/steel) of 1.0 M hydrochloric acid was examined using electrochemical methods, scanning electron microscopy (SEM-EDS), and ultraviolet-visible spectrophotometry (UV–Vis). At a concentration of 1 × 10⁻³M and a T of 303 K, the highest corrosion inhibition efficiency of NDIQ reached 97.4 %. The results gathered through polarization curve analysis (PCA) showed that NDIQ acts as a mixed/type inhibitor. Additionally, the adsorption of molecules onto the C/steel surface was modeled using density functional theory, and molecular dynamics simulations (DFT-MD). Theoretical studies based on quantum chemistry and molecular dynamics simulations confirmed the remarkable adsorption of quinoline-8-ol on the metal sample.