Exploring the effectiveness of two triazole derivatives as copper corrosion inhibitors in NaCl solution: A combined approach of quantitative chemistry and dynamic molecular simulations

• Published in: Journal of molecular structure Vol. 1303; p. 137593
• Main Authors: Lasri, Mohammed, Fawzi, Mourad, Zakir, Othmane, Hasnaoui, Ali, Idouhli, Rachid, Maatallah, Mohamed, Mohyeddine, Khadiri, Itto, Moulay Youssef Ait, Auhmani, Aziz, Abouelfida, Abdesselam
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05-05-2024
• Subjects: Copper; Corrosion inhibitors; DFT; Electrochemical impedance; Molecular dynamics; Molecular dynamics; Corrosion inhibitors; DFT; Electrochemical impedance; Copper
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2024.137593

•To simulate the marine environment, a 3.5 wt.% NaCl solution was used as the corrosive medium.•An efficient corrosion inhibitor for copper in NaCl (STR) has been synthesized.•The corrosion inhibition behavior of STR and BTA on pure copper was investigated.•Nitrogen atoms are the main adsorption sites for STR and BTA.•Theoretical studies have been performed to understand the adsorption mechanism. Quantum chemical calculations clearly support the behavior of STR and BTA adsorbed on the copper surface.
The present study investigates the effectiveness of a novel inhibitor, 2‑hydroxy-5-((4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl)methyl) benzaldehyde (STR), in preventing copper from corrosion in a 3.5 wt.% NaCl solution. A comparative study of the inhibition efficiency between our newly synthesized water-soluble triazole STR, and the commercially available Benzotriazole (BTA) was evaluated using electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP) tests. The results revealed a substantial reduction in the rate of copper oxidation with increasing inhibitor concentrations. At 10−3 M, STR and BTA demonstrated inhibition efficiencies of 92.73% and 97.62% respectively. Analysis of the Tafel curves showed that the inhibitors used exhibited mixed type behavior. Langmuir isotherms showed that the STR and BTA molecules are adsorbed on copper surface, following the chemical adsorption process. Theoretical calculations based on density functional theory (DFT) method and molecular dynamic (MDS) simulations, provided valuable insights into the efficacy and mode of action of STR and BTA as copper corrosion inhibitors in a 3.5 wt.% NaCl solution.
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