Experimental and computational approach on Dibenzalacetone as a novel and green inhibitor for copper corrosion in acid solution

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This work reports on the first application of dibenzalacetone (DBA) as an effective and environment-friendly (LD 50 = 2050 mg/kg) inhibitor for copper corrosion in 1 M HCl solution. The molecule DBA was synthesized by a novel and sustainable technique of mechanical grinding-assisted microwave irradiation. It should be emphasized that the synthesis of DBA is being reported for the first time utilizing the aforementioned technique. Several metrics of Green Chemistry were evaluated for the synthesis of the DBA, supporting its greenness. The findings from the investigations indicate that the synthesis of DBA meets the criteria of green chemistry and can serve as a potential environmentally friendly corrosion inhibitor. The adsorption of the inhibitor was in alignment with the Langmuir isotherm. A maximum protection of 81 % was afforded by the inhibitor, with the predominance of the physical mode of adsorption. EIS revealed a charge transfer control of the inhibitor adsorption behavior, whereas the PDP analyses indicated anodic-type behavior. SEM and FTIR studies showed a significant improvement in the surface homogeneity in the presence of inhibitor, and supported the formation of a protective film of inhibitor. DFT and Monte Carlo calculations supported a better reactivity and a greater adsorption energy of the inhibitor on the Cu (1 1 1) surface. The results obtained suggest that the inhibitor DBA can have potential uses in the industrial acid-pickling process. • Dibenzalacetone (DBA) first time synthesized via mechanical grinding-assisted microwave. • Green metrics evaluated and support the greenness of the synthesis. • Inhibitor adsorption was in accordance with Langmuir isotherm. • Surface analysis via SEM, FTIR-ATR support inhibitor adsorption. • DFT study and Monte Carlo simulations support inhibitor adsorption.