An Experimental Investigation Linked Detailed-Level Computer Modeling on the Corrosion Inhibitory Activity of 2-((1-benzyl-1H-1,2,3-triazol-4-yl) methyl) benzo(d)isothiazol-3(2H)-one 1,1-dioxide on E24 Steel in a 1 M HCl Environment

In the present study, our main objective was to assess the effect of a synthetic organic inhibitor namely 2-((1-benzyl-1H-1,2,3-triazol-4-yl) methyl) benzo[d]isothiazol-3(2H)-one 1,1-dioxide, commonly abbreviated as "BTMS," on the corrosion behavior of E24 steel when subjected to a 1 M HCl solution. To achieve this goal, we utilized the open circuit potential (OCP), potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS). Also, we performed surface morphologies through a combined approach involving scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDX). The PDP investigation revealed that BTMS operated as a mixed-type inhibitor. It had a maximum efficiency of 92.96 at 1 mM, the PDP measurements confirm the results obtained by the EIS data. The influence of temperature on the corrosion behavior with the addition of BTMS was examined in the temperature range of 293–323 K. The interaction and binding of our synthesized inhibitor onto the surface of E24 steel conformed to the Langmuir isotherm model, with adsorption defined as both physisorption and chemisorption occurs, although physisorption predominates. The SEM/EDX examination definitively demonstrated the establishment of a barrier of protection and the corrosion-inhibiting capabilities of BTMS. In addition, computational methods based on detailed electronic-scale (density functional theory (DFT)) and atomic-scale simulations investigations based on MC (Monte Carlo), and MD (Molecular dynamic) approaches agree well with the effectiveness of inhibition performance revealed by the experimental results. The findings of this study have important significance for researchers seeking to develop more effective synthetic organic inhibitors to prevent metal corrosion.