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Alkaloid extract of seed Citrullus colocynthis as novel green inhibitor for mild steel corrosion in one molar HCl acid solution: DFT and MC/MD approaches

202431 citationsOpen accessIbn Tofail University

In plain language

An alkaloid-rich extract derived from Citrullus colocynthis seeds demonstrates high performance in protecting mild steel from corrosion in a one-molar hydrochloric acid solution. Laboratory assessments using electrochemical impedance spectroscopy and potentiodynamic polarisation showed that the extract functions as a mixed-type inhibitor, with inhibition efficiency reaching 94.3 per cent at a concentration of two grams per litre at 298 Kelvin. Scanning electron microscopy and energy-dispersive X-ray spectroscopy confirmed that the extract creates a protective film on the steel surface. The adsorption process was found to follow the Langmuir isotherm model. Computational approaches, including density functional theory, Monte Carlo methods, and molecular dynamics simulations, showed close agreement with the experimental data, confirming the extract's strong adsorption characteristics and its potential as an environmentally benign corrosion inhibitor.

Key takeaways

  • Citrullus colocynthis seed alkaloid extract achieved a corrosion inhibition efficiency of 94.3 per cent for mild steel in one molar hydrochloric acid at two grams per litre.
  • Potentiodynamic polarisation confirmed that the plant extract acts as a mixed-type inhibitor.
  • Surface characterisation confirmed the formation of a protective barrier film on the steel substrate.
  • Computational modelling and molecular dynamics simulations corroborated the experimentally observed adsorption behaviour.

Why it matters

Industrial systems frequently rely on acidic solutions to clean and process steel, leading to aggressive metal degradation. Many traditional synthetic inhibitors used to prevent this damage are toxic to handle and harmful to the environment. Identifying highly effective, plant-based alternatives supports the transition towards safer, sustainable corrosion prevention without relying on hazardous synthetic chemicals.

Commercialisation angle

This research could inform the development of bio-based protective additives for industrial sectors that clean or pickle mild steel using hydrochloric acid. Potential users include metal finishing and processing facilities seeking greener chemical treatments. However, the technology is currently at an early laboratory and computational stage, as the extract has only been tested in bench-scale acidic solutions without testing under continuous flow, industrial scale, or field conditions.

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

Abstract

The study was designed to explore the corrosion prevention capabilities of Citrullus colocynthis seeds alkaloid-rich extract (CSEA) on MS in a 1 M HCl environment by use of electrochemical and theoretical methods. Notably, Electrochemical Impedance Spectroscopy (EIS) and potentiodynamic polarization were used to probe the impact of immersion time and temperature. Energy-dispersive X-ray spectroscopy (EDX) and spanning electron microscopy (SEM) were used to confirm the presence of a protective layer on the substrate surface. Density functional theory (DFT) method was used to optimize the investigated species by use of B3LYP/6-31 + G(d, p) level of theory. The global and local quantum chemical reactivity descriptors were calculated to explore the inhibition corrosion efficiency and to identify the most favorable sites for electrophilic and nucleophilic attacks. Monte Carlo (MC) and molecular dynamics simulation (MDS) methods were used to study the interactions between corrosion inhibitor and metal surface. Noteworthy, results showed that CSEA exhibited an impressive inhibition efficiency, which reached 94.3% with a concentration of 2 g/L at 298 K. Potentiodynamic polarization revealed that the extract acted as a mixed-type inhibitor. Nyquist graphs showed that charge-transfer resistance and dæouble-layer capacitance both rised with increasing CSEA concentration, suggesting better inhibition efficiency. Notably, the Langmuir adsorption isotherm is well-aligned with the adsorption of inhibitor compounds. Importantly, all aforementioned theoretical methods were in agreement with the experimental findings. The outcome of the present work supported using Citrullus colocynthis seeds alkaloid-rich extract as ecofriendly agents to prevent corrosion.

Research topics

  • Corrosion Behavior and Inhibition
  • Metal Extraction and Bioleaching
  • Hydrogen embrittlement and corrosion behaviors in metals

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DOI: 10.1038/s41598-024-67011-y

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