The study of a new pyran compound in two distinct environments: 0.5 M H2SO4 and 1.0 M HCl as inhibitor and combines experimental evaluations with computational analytics to assess its performance

The effects of 1.0 M hydrochloric acid (HCl) and 0.5 M sulphuric acid (H2SO4) were evaluated for a new pyran derivative known as (E)-4-hydroxy-3-(3-hydroxy-4-methoxyphenyl)acryloyl)-6-methyl-2H-pyran-2-one (HMAP) on corrosion of MS. To evaluate the efficacy of HMAP, various techniques including weight loss measurements, potentiodynamic polarization measurement (PP), electrochemical impedance spectroscopy (EIS), and theoretical approaches [density functional theory (DFT) and Molecular Dynamic simulations (MDS)] were utilized. The maximum inhibitory efficiency was determined to be 89.3% in 1M HCl and 94.6% in 0.5M H2SO4 at 298 K in the existence of 1 mM HMAP. Langmuir isotherm fitted well adsorption process. Plotting Nyquist and Bode graphs in EIS allowed to determine CPE parameters by fitting resulting data. According to the polarization parameters, HMAP is a mixed-type inhibitor in both media, with a cathodic preponderance in the sulfuric medium. The results of the EIS investigation indicate that these compounds stop corrosion through an adsorption mechanism. Findings from experiments and theory were shown to be closely connected.