AbstractA green corrosion inhibitor was prepared from the bio‐based platform compound 5‐hydroxymethylfurfural through a green synthetic route, which avoid the use of toxic reagent. The inhibition performance and mechanism of this compound for the corrosion of mild steel in 0.1 M HCl was investigated by using the weight loss experiments, polarization measurements, EIS measurements and quantum chemical calculations. The corrosion inhibition efficiency by weight loss measurement (ηWLM%) of this inhibitor can reach up to 90.3 % at 303 K with 1.2 mM concentration. Moreover, the electrochemical experiments revealed that this corrosion inhibitor acts as a mixed‐type inhibitor. Thermodynamic studies gave the values of the standard Gibbs free energy , fall within the range of −20 kJ/mol to −40 kJ/mol, suggested the adsorption of this compound is a spontaneous process involving both physisorption and chemisorption. In addition, quantum chemical calculations were conducted to further validate the formation of an effective absorption layer by this inhibitor on metal surfaces, which showed that the electron density iso‐surfaces of HOMO was mainly distributed on chloride ions, while LUMO tended to be distributed on furan rings and aldehyde groups. Besides, the other quantum chemical parameters of this inhibitor were also calculated to explore the molecular activity, such as, the molecular volume (ν, 333.105 Å), global hardness (η, 4.706 eV), global softness (σ, 0.2125 eV), electronegativity (χ, 4.93 eV), dipolemoment (μ, 13.1429 D) and vertical ionization energy (VIE, 7.2646 eV).
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