Heteroatomic organic compound as a novel corrosion inhibitor for carbon steel in sulfuric acid: Detail experimental, surface, molecular docking and computational studies

The prime objective of the present research is to explore the green synthesis of nitrogen, oxygen, and sulfur-containing heteroatomic organic compound (TMP) using the ultrasound method and its application as a novel corrosion inhibitor for carbon steel in 1 M H2SO4 under hydrodynamic conditions at 1500 rpm. The performance ability of TMP rises from 42.80 % (without TMP) to 92.80 % (with TMP)/96.67 % (with TMP+KI). The TMP depicted the cathodic inhibitive nature. The charge transfer resistance (Rct) changes from 28.7 Ω cm−1 to 190.4 Ω cm−1 with the falling of double layer capacitance (Cdl) from 46 μF cm−2 to 28 μF cm−2 on the introduction of TMP supports the adsorption of TMP molecules at the active sites of the carbon steel surface. The molecular adsorption of TMP is governed by El-Awady isotherm. The results of the surface analysis support the creation of an inhibitive layer of TMP over the carbon steel surface. Density Functional Theory (DFT) and Monte Carlo simulations (MCS) calculations were further performed to justify the experimental results. Molecular docking was used to analyze the TMP and sulfate-reducing bacteria (SRB) protein interaction. [Display omitted] •TMP was synthesized and tested as pickling corrosion inhibitor.•TMP was characterized by FTIR and NMR techniques.•Maximum inhibition efficiency is 92.8 % at 200 mg/L.•SEM, AFM, and XPS confirmed inhibitor film formation.•Computational study supports the experimental results.