Experimental and theoretical approach for novel imidazolium ionic liquids as Smart Corrosion inhibitors for mild steel in 1.0 M hydrochloric acid

3-(4-hydroxybutyl)-1-phenethyl-1H-imidazol-3-ium chloride ([HB-Imid] Cl), and 3-(2-chlorobenzyl)-1-phenethyl-1H-imidazol-3-ium chloride ([CB-Imid] Cl) were investigated as corrosion inhibitors for mild steel in 1.0 M hydrochloric acid solution. Electrochemical techniques (PDP and EIS) were performed as experimental studies while DFT at B3LYP 6-311G (df,pd), and molecular dynamic simulation were used as theoretical approach. PDP experiments revealed that the studied ionic liquids (ILs) behaved as mixture type inhibitors. EIS results indicated that these compounds showed good inhibition performance with inhibition efficiency around 95% at the optimum concentration of 1.0 × 10−3 M. According to Langmuir isotherm model and the thermodynamic parameters, these ILs were adsorbed onto the mild steel surface through physical and chemical bonds. SEM and EDX examinations proved the formation of a protective layer of adsorbed inhibitors at the steel surface. The DFT/B3LYP/6-311G(df,pd) computations in both the gas and water environments disclosed that [HB-Imid] Cl molecule was softer and had a lower energy gap, electrodonating power, and polarizability indexes.