Contribution to the corrosion inhibition of Cu–30Ni copper–nickel alloy by 3-amino-1,2,4-triazole-5-thiol (ATT) in 3% NaCl solution. Experimental and theoretical study (DFT, MC and MD)

• K. Tassaoui¹, M. Damej^1,2, A. Molhi², A. Berisha^3,4, M. Errili¹, S. Ksama¹, V. Mehmeti^3,4, S. El Hajjaji² and M. Benmessaoud¹

¹ Energy, Materials and Sustainable Development Team CERNE2D, Higher School of Technology Salé, Mohammed V University in Rabat 8007, Morocco
² Laboratory S3MN2E-CERNE2D, Faculty of Sciences, Mohammed V University in Rabat, Av. Ibn Battouta, B.P. 1014, M-10000 Rabat, Morocco
³ Department of Chemistry, Faculty of Natural and Mathematics Science, University of Prishtina, 10000 Prishtina, Kosovo
⁴ Materials Science-Nanochemistry Research Group, NanoAlb-Unit of Albanian Nanoscience and Nanotechnology, 1000 Tirana, Albania

Abstract: Our study deals with evaluating the protective power of an organic compound named 3-amino-1,2,4-triazole-5-thiol (ATT) as a corrosion inhibitor of a copper–nickel alloy (Cu–30Ni) in 3% NaCl solution by various techniques, including a stationary electrochemical technique (potentiodynamic polarization), electrochemical impedance spectroscopy (EIS), density functional theory (DFT) methods, Monte Carlo (MC), and molecular dynamic simulations (MD). The surface condition was monitored using a scanning electron microscope (SEM) coupled with energy dispersive X-ray analysis (EDX). Stationary studies show that ATT controls both cathodic and anodic reactions and that the inhibition efficiency reaches a value of 99% at 0.5 mM concentration of the inhibitor tested. These results are confirmed by electrochemical impedance spectroscopy which shows that an increase in concentration is accompanied by an increase in the inhibition efficiency due to the formation of a resistant film. The adsorption of the inhibitor on the Cu–30Ni alloy surface follows the Langmuir adsorption model. Moreover, the adsorption of the organic molecule occurs by a chemical mechanism (chemisorption). In addition, the effect of the immersion time indicates that the protective effect of the tested inhibitor increases with the immersion time. The offered theoretical results confirmed the experimental results obtained. The corrosion inhibition mechanism based on chemisorption of ATT on the Cu–30Ni alloy surface is suggested.

Keywords: copper–nickel, corrosion inhibition, EIS, SEM/EDX, molecular dynamics

Int. J. Corros. Scale Inhib., 2022, 11, no. 1, 221-244
doi: 10.17675/2305-6894-2022-11-1-12

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