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A combined electrochemical and DFT investigation of ornidazole as a benign anti-corrosion agent for carbon steel materials in acidizing environments

202428 citationsOpen accessUniversity of Calabar

In plain language

Ornidazole demonstrates strong potential as an environmentally benign corrosion inhibitor for carbon steel during acid cleaning. Tested through electrochemical evaluations and molecular simulations, the chemical performance improved consistently alongside higher concentrations and longer exposure times. At a concentration of 1.6 grams per litre, the inhibition efficiency reached 93.8 percent immediately, rising to 96.2 percent after one day and 98.7 percent after seven days. Electrochemical measurements classified the compound as a mixed-type inhibitor, with impedance spectroscopy confirming that corrosion resistance grows with concentration. Surface examinations established that protection occurs through spontaneous adsorption onto the steel, conforming to the Langmuir adsorption isotherm model. Quantum chemical simulations aligned with these observations, pinpointing specific active adsorption sites on the molecule. Overall, the findings confirm that ornidazole provides effective corrosion protection for carbon steel in acidic solutions.

Key takeaways

  • Ornidazole acts as an eco-friendly corrosion inhibitor for carbon steel exposed to acidic cleaning conditions.
  • Protection levels rise with concentration and time, reaching a peak inhibition efficiency of 98.7 percent after seven days at 1.6 grams per litre.
  • Electrochemical testing identifies the compound as a mixed-type inhibitor that adsorbs spontaneously to the metal surface.
  • Molecular simulations confirm the specific electronic properties and molecular sites that facilitate protective surface adsorption.

Why it matters

Acid cleaning of industrial carbon steel components often accelerates metal loss, creating a need for safer, less hazardous chemical additives. Demonstrating that ornidazole provides durable, spontaneous surface protection offers a viable alternative to toxic conventional inhibitors. This supports cleaner industrial maintenance operations while reducing the risk of equipment degradation during acidic washing processes.

Commercialisation angle

The findings present an early-stage laboratory assessment of ornidazole as an additive for industrial acid cleaning and acidizing operations. Potential end users include chemical manufacturers and maintenance operations maintaining carbon steel pipework or vessels. Real-world deployment remains distant, as the abstract provides laboratory-scale electrochemical and computational proof of concept without testing under dynamic industrial flow conditions, formulated blends, or economic evaluations against standard commercial inhibitors.

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Abstract

The corrosion inhibition performance of ornidazole was investigated as an eco-friendly option during the acid cleaning of carbon steel using potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) in combination with density functional theory (DFT) simulations. The inhibition efficiency was noted to rise with a rise in ornidazole concentration and exposure time. The maximum inhibition efficiency after 0, 1 and 7 days were attained at 1.6 g/L with values of 93.8, 96.2 and 98.7 %, respectively. Potentiodynamic polarization revealed that indazole is a mixed-type corrosion inhibitor. EIS indicates and increase in corrosion resistance with ornidazole concentration. SEM/EDX were consistent with the electrochemical results and indicate that ornidazole inhibits steel corrosion by surface adsorption which was consistent with Langmuir adsorption isotherm (R2 = 0.9999). The values of Kads indicate that ornidazole is more strongly adsorbed with an increase in concentration of ornidazole. The values of ΔGads (−5.69 to −11.75 kJ/mol) indicate that the adsorption is spontaneous. The inhibitory properties were found to be related to the molecular properties indicated by theoretical insights from DFT simulations which revealed susceptible adsorption sites on the ornidazole molecules from the deduced quantum descriptors, natural population analysis, density of states and molecular electrostatic potential. The results herein indicate that ornidazole is a suitable corrosion retardant for carbon steel in acidic environments.

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.rinma.2024.100542

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