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Owing to the toxicity, biodegradability, and cost of most corrosion inhibitors, research attention is now focused on the development of environmentally benign, biodegradable, cheap, and efficient options. In consideration of these facts, chrysin, a phytocompound of Populus tomentosa (Chinese white poplar) has been isolated and investigated for its anticorrosion abilities on carbon steel in a mixed acid and chloride system. This highlights the main purpose of the study.

Chrysin was isolated from Populus tomentosa using column chromatography and characterized using Fourier Transform Infrared Spectroscopy and Nuclear Magnetic Resonance Spectroscopy. The investigations are outlined based on theory (Fukui indices, condensed density functional theory and molecular dynamic simulation) and experiments (electrochemical, gravimetry and surface morphology examinations).

Theoretical evaluations permitted the description of the adsorption characteristics, and molecular interactions and orientations of chrysin on Fe substrate. The interaction energy for protonated and neutral chrysin on Fe (110) were −149.10 kcal/mol and −143.28 kcal/mol, respectively. Moreover, experimental investigations showed that chrysin is a potent mixed-type corrosion inhibitor for steel, whose effectiveness depends on its surrounding temperature and concentration. The optimum inhibition efficiency of 78.7% after 24 h for 1 g/L chrysin at 298 K indicates that the performance of chrysin, as a pure compound, compares favorably with other phytocompounds and plant extracts investigated under similar conditions. However, the inhibition efficiency decreased to 62.5% and 51.8% at 318 K after 48 h and 72 h, respectively.

The novelty of this study relies on the usage of a pure compound in corrosion suppression investigation, thus eliminating the unknown influences obtainable by the presence of multi-phytocompounds in plant extracts, thereby advancing the commercialization of bio-based corrosion inhibitors.