article · Scientific Reports
A newly synthesised pyrazole derivative, designated BM-01, demonstrates high effectiveness in preventing the corrosion of carbon steel exposed to one molar hydrochloric acid. Combining laboratory experiments with computational modelling, evaluations assessed the performance of the compound across temperatures ranging from 298 to 328 Kelvin. At an optimal concentration of one millimolar, the inhibitor achieved protection efficiencies exceeding 90 percent across electrochemical impedance spectroscopy, weight loss measurements, and potentiodynamic polarisation tests. Microscopic surface imaging confirmed that the substance shields carbon steel from acid damage by forming a protective surface layer. The compound operates as a mixed-type inhibitor that primarily mitigates cathodic reactions, adhering to the metal surface according to a Langmuir adsorption model. Molecular simulations and density functional theory calculations corroborated the laboratory measurements, identifying the structure of the protective barrier and confirming the mechanism of corrosion mitigation.
Corrosion of steel components in harsh acidic environments causes severe structural degradation and expensive equipment downtime across industrial processing plants. Developing targeted chemical inhibitors that form resilient protective barriers provides an effective way to preserve metal integrity. This research demonstrates a molecular design that reliably reduces acid-induced wear, backed by both computational models and experimental verification under varying temperature conditions.
This technology offers a potential additive for acid pickling, industrial cleaning, or chemical processing environments where carbon steel faces exposure to hydrochloric acid. The prospective end users include chemical manufacturers, industrial maintenance providers, and corrosion management specialists. Because the findings rely on laboratory-scale chemical synthesis, coupon immersion, and computational simulations, the work represents early-stage research requiring formulation testing and pilot-scale trials before industrial adoption.
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Abstract By employing a synergistic blend of experimental and theoretical methodologies, we investigated the corrosion inhibition efficacy of a synthesized pyrazole derivative (BM-01) in a solution of hydrochloric acid (1 M). We utilized molecular dynamics (MD) simulations, scanning electron microscopy (SEM), density functional theory (DFT), complexation, plus electrochemical impedance spectroscopy (EIS). We conducted weight loss (WL) measurements from 298 to 328 K. Inhibition efficacy reached a maximum at a BM-01 concentration of 10 −3 M, achieving 90.0% (EIS), 90.40% (WL), and 90.38% (potentiodynamic polarization (PDP)). SEM unveiled the shielding of the carbon-steel surface from acid-induced damage by BM-01. The Langmuir adsorption isotherm exhibited a robust fit with a low sum of squares, standard deviation, and a high correlation coefficient. PDP findings indicated that BM-01 acted as a mixed-type inhibitor, predominantly favoring the cathodic process, suggesting potential corrosion-mitigation properties. Theoretical analyses involving DFT, MD simulations, and radial distribution function were conducted to postulate a mechanism and identify an inhibitory layer. Theoretical outcomes aligned closely with experimental data, thereby reinforcing the validity of our findings.
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DOI: 10.1038/s41598-024-76300-5
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