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article · Arabian Journal of Chemistry

Performance evaluation and assessment of the corrosion inhibition mechanism of carbon steel in HCl medium by a new hydrazone compound: Insights from experimental, DFT and first-principles DFT simulations

202343 citationsOpen accessIbn Tofail University

In plain language

A new hydrazone compound, designated as HTH, has been evaluated as an inhibitor to protect carbon steel from corrosion in acidic hydrochloric acid environments. Evaluation involved electrochemical techniques, chemical testing, and surface characterisation using scanning electron microscopy coupled with energy dispersion spectroscopy. The findings revealed that the compound acts as a mixed-type inhibitor, reaching an optimal inhibition efficiency of 98 percent at a concentration of 10-3 mol/L. Across a temperature range of 303 K to 333 K, the inhibitor maintained 89 percent protection efficiency, demonstrating high resistance to thermal variations. Surface examination confirmed that the molecule functions by creating a protective barrier on the steel. In addition, first-principles density functional theory and molecular dynamics simulations demonstrated that the compound adsorbs effectively on iron surfaces in a stable, parallel orientation.

Key takeaways

  • The tested hydrazone compound achieved up to 98 percent corrosion inhibition efficiency on carbon steel in hydrochloric acid.
  • Potentiodynamic polarization measurements demonstrated that the compound operates as a mixed-type corrosion inhibitor.
  • The inhibitor retained an 89 percent protection efficiency across temperatures spanning from 303 K to 333 K.
  • Surface characterisation confirmed that protection is achieved through the formation of a protective film on the steel surface.
  • Computational simulations revealed stable, parallel adsorption of the inhibitor molecules on iron surfaces.

Why it matters

Acid solutions cause rapid degradation of steel equipment, leading to material failure and substantial maintenance costs. Finding chemical additives that limit acid damage while resisting temperature increases is critical for industrial maintenance. This study identifies an organic compound capable of providing high levels of surface protection under both ambient and heated acidic conditions, helping inform more durable metal protection strategies.

Commercialisation angle

The compound could serve as an additive to protect carbon steel components exposed to hydrochloric acid environments, which may interest chemical manufacturers or industrial cleaning operators. The work demonstrates laboratory-scale electrochemical efficacy and computational validation, indicating that the technology is currently at an early research stage and would require further scale-up, safety evaluation, and field testing before practical deployment.

AI-generated from the published abstract. Always read the original work before citing.

Abstract

In the present work, a new hydrazone compound, namely N'-[(Z)-(4-chlorophenyl)methylidene]-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetohydrazide, noted HTH, was selected to protect carbon steel against corrosion in 1.0 mol/L HCl. Different chemical, electrochemical, and surface characterization techniques such as scanning electron microscope coupled with X-ray energy dispersion (SEM/EDX) were used to investigate the corrosion inhibition performance. Electrochemical data showed that the effectiveness of the inhibitor improved with increasing concentration, reaching 98% at the optimal concentration of 10-3 mol/L. The results of potentiodynamic polarization measurements showed that hydrazone acted as a mixed-type inhibitor. The EIS results showed an increase in polarization resistance accompanied by a noticeable decrease in Ceff,dl values. In the temperature range of 303 K-333 K, hydrazone protected carbon steel by 89%, showing high resistance to temperature effect. The analysis of the steel surface by SEM/EDX confirmed that the effectiveness of the hydrazone was attributed to the formation of a protective layer on the surface of the metal. Quantum chemical calculations revealed insights into the chemical reactivity of the tested hydrazone while first-principles density functional theory (DFT) and molecular dynamics (MD) simulation supported the experimental conclusions and showed outstanding adsorption ability of HTH on the Fe(1 1 0) surface. First-principles DFT simulations showed that the HTH molecule was more stable in a parallel adsorption mode.

Research topics

  • Corrosion Behavior and Inhibition
  • Concrete Corrosion and Durability
  • Hydrogen embrittlement and corrosion behaviors in metals

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DOI: 10.1016/j.arabjc.2023.104711

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