On the efficiency of barbituric acid and its thio derivatives as aluminium corrosion inhibitors: A computational study

• Published in: Journal of molecular liquids Vol. 383; p. 122155
• Main Authors: Ibrahim, Mahmoud A.A., Moussa, Nayra A.M., Mahmoud, Amna H.M., Shawky, Ahmed M., Mohamed, Lamiaa A.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.08.2023
• Subjects: Anti-corrosive inhibitors; Barbituric acid; DFT calculations; FPMD simulations; Global reactivity; Barbituric acid; Global reactivity; FPMD simulations; Anti-corrosive inhibitors; DFT calculations
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2023.122155

[Display omitted] •Corrosion inhibition efficiency of barbituric acid and its thio derivatives toward aluminium surface is elucidated.•Molecular dynamics simulations are executed for inhibitor∙∙∙aluminium (Al)(111) complexes.•Binding energy affirmations proclaim increasing the inhibition efficiency in the order BA∙∙∙ < 1S∙∙∙ < 2S∙∙∙ < 3S∙∙∙Al.•Global and local reactivity parameters affirm the further favorability of 3S compound over other studied analogs. The corrosion inhibition efficiency of the barbituric acid and its thio derivatives were herein monitored by the execution of a variety of density functional theory (DFT) computations. The 1,3-diazinane-2,4,6-trione (BA); 6-sulfanylidene-1,3-diazinane-2,4-dione (1S); 2,6-bis(sulfanylidene)-1,3-diazinan-4-one (2S); and 1,3-diazinane-2,4,6-trithione (3S) compounds were devoted as aluminum corrosion inhibitors. Global and local quantum descriptors were determined for the neutral and protonated forms of the modelled inhibitors in gas and aqueous phases. As the global indices indicated, reverse and proportional correlations were noticed between the number of S atoms in the studied inhibitors and their ionization potential and electron affinity. Accordingly, the inhibition efficiency of the studied compounds generally increased in the order BA < 1S < 2S < 3S. In the same line, the obtained values of local nucleophilic and electrophilic Fukui function indices affirmed the further favorability of the 3S compound over other studied analogs. Utilizing molecular dynamics simulations, the most favorable configurations for inhibitor∙∙∙aluminium (Al)(111) complexes were characterized. Binding energy calculations revealed the efficiency of the corrosion inhibition increased in the order BA∙∙∙Al (−0.95 eV) < 1S∙∙∙Al (−1.71 eV) < 2S∙∙∙Al (−2.16 eV) < 3S∙∙∙Al (−2.49 eV). Upon the presented findings, the current work would be a sufficient linchpin for future research related to the aluminium corrosion inhibition process, particularly with the incorporation of acids and their thio derivatives.