Evaluating the corrosion inhibition efficiency of 5-(4-pyridyl)-3-mercapto-1,2,4-triazole for mild steel in HCl: insights from weight loss measurements and DFT calculations

• A.Y.I. Rubaye¹, M.T. Mohamed², M.A.I. Al-Hamid³, A.M. Mustafa⁴, F.F. Sayyid⁴, M.M. Hanoon⁴, A.H. Kadhum⁵, A.A. Alamiery⁶ and W.K. Al-Azzawi⁷

¹ Chemical and Petrochemical Techniques engineering Department, Basra Engineering Technical College, Southern Technical University, Basra, 61004, Iraq
² Bilad Alrafidain University College, Diyala, 32009, Iraq
³ Energy and Renewable Energies Technology Center, University of Technology, Iraq, 10001, Iraq
⁴ University of technology/Department of production engineering and metallurgy, Baghdad, 10001, Iraq
⁵ College of Medicine - University of Al-Ameed, Karbala, 56001, Iraq
⁶ Faculty of Engineering and Built Environment, Universiti Kebangsaan Malaysia, Bangi, Selangor 43600, Malaysia
⁷ Medical technical college, Al-Farahidi University, Baghdad, 10001, Iraq

Abstract: Metals are frequently exposed to corrosion by a wide variety of sources in various manufacturing environments. Effective inhibitors are urgently necessary to put an end to this situation. The investigation that follows requests to evaluate the potential of 5-(4-pyridyl)-3-mercapto-1,2,4-triazole (PMT) to prevent mild steel from corroding in an acid environment. PMTs inhibitory mechanisms were identified by weight loss experiments, Density Functional Theory (DFT) calculations and Langmuir adsorption isotherm analysis. The study found that when mild steel was dipped into 1 M HCl under optimal inhibitor conditions and at a concentration of 0.5 mM, the inhibition efficiency reached 97.1% at 303 K. Experiments of weight loss and density functional theory (DFT) are utilized to explore inhibitory mechanisms, and are also offered indicates about PMT’s adsorption behavior on metal surfaces. The Langmuir adsorption isotherm suggestions a first indication about the compound’s effectiveness, but it may also assist as a starting point for future developments in research on corrosion inhibition. These results provide some important knowledge to us about the fundamental mechanism of corrosion protection, and have important applications to industries trying to protect metals from corroding threatened in aggressive environments.

Keywords: corrosion inhibition, PMT, weight loss experiments, DFT quantum chemical calculations, Langmuir adsorption isotherm

Int. J. Corros. Scale Inhib., 2024, 13, no. 1, 185-222
doi: 10.17675/2305-6894-2024-13-1-10

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