ISSN 2305-6894

Synthesis and comparative study of novel triazole derived as corrosion inhibitor of mild steel in HCl medium complemented with DFT calculations

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1 Electrical Engineering Department, University of Technology, Baghdad 10001, Iraq
2 Energy and Renewable Energies Technology Center, University of Technology, Baghdad 10001, Iraq
3 University of Al-Ameed, Karbala, Iraq
4 Department of Chemical and Process Engineering, University Kebangsaan Malaysia (UKM), Bangi, Selangor 43000, Malaysia

Abstract: Here, 1-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)ethanone (MPTE) was successful synthesized and fully characterized, that acting as the new corrosion inhibitor for mild steel in corrosive environment (hydrochloric acid) was investigated by weight loss measurements at temperatures ranging from 303 to 343 K. The nuclear magnetic resonance (NMR) and Fourier-transform infrared (FTIR) spectroscopy techniques were used to characterized the molecular structure of the tested inhibitor. The inhibition efficiency increases with MPTE concentration increasing and decreases with temperature increasing. The percentage inhibition reached 95.10% at the concentration of 0.5 mM and 303 K. The surface morphology of the tested mild steel specimen was tested by scanning electron microscopy (SEM) and the results showed MPTE to have inhibited corrosion on the surface of mild steel in corrosive environment. Using the Langmuir adsorption isotherm, the thermodynamic parameters for the adsorption of new synthesized inhibitor on the surface of metal were studied. Quantum chemical calculations using density functional theory (DFT) were used to investigate the relationships between inhibitive efficiencies and chemical structure of the studied inhibitor. DFT results agree with experimental approach. 1-(5-Methyl-1-phenyl-1H-1,2,3-triazol-4-yl)ethanone (MPTE) was found to be a potential corrosion inhibitor since it contained not only nitrogen and oxygen atoms, but also benzene and triazole rings that are joined together with a carbon–nitrogen single bond and α,β-unsaturated carbonyl in conjugation with triazole rings.

Keywords: mild steel, weight loss, corrosion, HCl

Int. J. Corros. Scale Inhib., , 9, no. 2, 688-705 PDF (793 K)
doi: 10.17675/2305-6894-2020-9-2-19

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