Shenoy K, V.Venugopal, P.P.Reena Kumari, P.D.Chakraborty, D.2026-02-042022Materials Chemistry and Physics, 2022, 281, , pp. -2540584https://doi.org/10.1016/j.matchemphys.2022.125855https://idr.nitk.ac.in/handle/123456789/22616Intensive research has recently been directed toward synthesizing novel, non-toxic, and cost-effective organic inhibitors against metallic corrosion. In the present investigation, a non-toxic, novel Schiff base inhibitor, 6-bromo-(4,5-dimethoxy-2-nitrophenyl) methylidene] imidazo[1,2-a] pyridine-2-carbohydrazide (NVAIP) was synthesized and tested for its corrosion inhibition performance on Mild Steel (MS) in 1 M HCl at 303–323 K using potentiodynamic polarization study, electrochemical impedance spectroscopy (EIS) measurements, Scanning Electron Microscopy (SEM), Energy-dispersive X-ray spectroscopy (EDX), Atomic Force Microscopy (AFM) and X-Ray Photoelectron Spectroscopy (XPS) analyses. The electrochemical results stated the inhibition effectiveness (ƞ%) of NVAIP was dependent on concentration and temperature, with the maximum efficiency (92.3%) recorded at 303 K for 500 ppm. The mixed-type inhibitory effect of NVAIP was substantiated by the polarization test results. The Langmuir adsorption isotherm model accorded with the metal surface evaluated, and Gibbs free energy of adsorption values ranged from - 35.05 to-36.05 kJ/mol, implying a physical and chemical adsorption mechanism. Surface morphological analysis was carried out to characterize the chemical composition of the adsorbed inhibitor on the MS surface, and these techniques confirmed that the inhibitive layer is composed of an iron oxide/hydroxide mixture where NVAIP molecules are incorporated. Further, the physicochemical and electronic properties of the NVAIP were investigated using Density Functional Theory (DFT) and electrostatic potential energy mapping (ESP). ΔE<inf>ads</inf> value of −57.21 kcal/mol obtained from Molecular Dynamic (MD) simulations correlates well with the experimental results. Moreover, the relevance of the molecular structure of NVAIP and its inhibition act was validated by quantum chemical calculations and molecular dynamic (MD) simulation studies. A possible inhibition mechanism was proposed based on the experimental, theoretical, and surface analysis results. The outcomes of all the techniques show consistent agreement with each other. © 2022 Elsevier B.V.AdsorptionAtomic force microscopyChlorine compoundsCost effectivenessDensity functional theoryDynamicsElectrochemical corrosionElectrochemical impedance spectroscopyElectronic propertiesFree energyGibbs free energyLow carbon steelPhysicochemical propertiesPolarizationPotential energyQuantum chemistryScanning electron microscopySpectrum analysisSurface analysisSynthesis (chemical)Anti-corrosionDensity functional theory and molecular dynamic simulationDensity-functional-theoryElectrochemical studiesMild steel corrosionMild-steel surfacesMorphological analysisNon-toxicOrganic inhibitorsSchiff-baseSteel corrosion