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Abstract
Present-day theoretical computation methods are quite effective at anticipating how corrosion inhibitors would behave on metal surfaces, conserving time and resources on laboratory testing. The present study aims to predict the inhibitory effectiveness of certain furan derivatives on surfaces of Fe (110) and Sn (111) in acidic media. To compare their fundamental attributes against corrosion as well as their behavior on iron (Fe) and tin (Sn) surfaces in an acid medium, six urea derivatives have been chosen for this purpose: Imidazolidin-2-one (Cpd A), 4-methylimidazolidine-2-one (Cpd B), Tetrahyropyrimidin-2(1H)-one (Cpd C), 1,3-dimethylimidazolidin-2-one (Cpd D), 1,1-diethylurea (Cpd E), 1,3-dimethylurea (Cpd F). The anti-corrosive characteristics of Cpds A - F were generally explored using Density Functional Theory and Monte Carlo simulations. The results indicate that the compounds had low energy gaps, the highest occupied molecular orbital energy, global hardness, as well as ionization energy and high Electron affinity, ELUMO, global softness, and number of transferred electrons, which explained their corrosion inhibition potentials. Electrostatic potential (ESP) and Fukui indices identified the reactive sites with the ability to accept and donate electrons via back-donation to the metal's d-orbital. The Monte Carlo simulation demonstrated a favorable contact between the Fe (110) and Sn (111) surfaces and inhibitory molecules in the acidic medium. In the industrial sectors, these compounds may be secured as corrosion protectors.
Published Version
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