Electrochemical and computational insights into the utilization of 2, 2- dithio bisbenzothiazole as a sustainable corrosion inhibitor for mild steel in low pH medium.

Industries today place a high premium on environmentally friendly supplies that may effectively inhibit metal dissolution at a reasonable cost. Hence, in this paper, we assessed the corrosion inhibition effectiveness of the Thiazole derivative namely, 2, 2-Dithio Bisbenzothiazole (DBBT) against mild steel (MS) corrosion in 1 M HCl. Several experimental approaches, including gravimetric analysis, potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), and surface exploration using scanning electron/atomic force microscopy (SEM/AFM) and contact angle (CA), were utilized to conduct the measurements. In 1 M HCl corrosive medium at 298 K in the subsistence of 800 ppm of DBBT, this experiment indicated DBBT as an environment-friendly and sustainable corrosion inhibitor (CI) for MS, demonstrating an inhibition efficiency (IE %) of 97.71%. To deliver a deeper knowledge of the mechanism behind inhibitive behavior, the calculated thermodynamic and activation characteristics were applied. The calculated Gibbs free energy values indicated that the CI interacted physically and chemically with the MS surface, validating physio-chemical adsorption. The findings of the EIS research revealed that an upsurge in the doses of the CI is escorted by an upsurge in polarization resistance (R) from (88.05 → 504.04) Ωcm, and a diminution in double layer capacitance (C) from (97.46 → 46.33) μFcm at (50 → 800) ppm respectively, affirming the inhibitive potential of DBBT. Additionally, the greatest displacement in E value being 76.13 mV < 85 mV, indicating that DBBT act as a mixed-form CI. To study the further impacts of DBBT on the inhibition capabilities of the compound under investigation, density functional theory (DFT) and molecular dynamics (MD) simulation were employed. Chemical and electrochemical approaches are in agreement with the computational analysis indicating DBBT is the most efficient CI.