Green method of carbon steel effective corrosion mitigation in 1 M HCl medium protected by Primula vulgaris flower aqueous extract via experimental, atomic-level MC/MD simulation and electronic-level DFT theoretical elucidation

Publication date: 15 June 2019Source: Journal of Molecular Liquids, Volume 284Author(s): Mehdi Tabatabaei Majd, Sina Asaldoust, Ghasem Bahlakeh, Bahram Ramezanzadeh, Mohammad RamezanzadehAbstractIn this work, for the first time, we have used Primula vulgaris flower extract (PVFE) as a green corrosion inhibitor for mild steel (MS) exposed to 1 M HCl environment. The surface and electrochemical characterizations were carried out using Fourier transform infrared spectroscopy (FT-IR), Ultraviolet–visible spectroscopy (UV–Vis), scanning electron microscope (SEM), atomic force microscope (AFM), contact angle measurements (CA), electrochemical impedance spectroscopy (EIS) and potentiodynamic spectroscopy (PDS). Moreover, to have a clear conception and view from the mechanism of PVFE molecules adsorption on the metal surface, theoretical atomic/electronic investigations including density functional theory (DFT), Monte Carlo (MC) and molecular dynamics (MD) were employed. Almost 95% of the MS surface was covered by the constructed shielding film and the highest recorded inhibition capacity was 95.5% which belonged to 1000 ppm PVFE concentration. Moreover, in this sample, the phase angle values at highest frequency (10 kHz) were −12.7°, −15.35°, and −25.2° which were the highest values among other samples, indicating the intactness of the constructed surficial films. In the blank sample, the corrosion current density found to be 656.15 μA/cm2 while in the presence...
Source: Journal of Molecular Liquids - Category: Molecular Biology Source Type: research