Abstract
Carbohydrates can operate as anti-corrosion agents in the presence of numerous metals, including iron (Fe) and aluminium (Al). To find the most efficient structures, several methodologies and analytical techniques can be utilized. DFT-B3LYP/6-31G* (d,p) level calculations were conducted on monosaccharides (DG(1), DG(2), DGa3, DGa4, DMa(5), DMa(6), DF7) to identify a relationship between the chemical structure and the reduction of corrosion on the surface of metallic materials studied in order to identify good agents for ecofriendly corrosion protection of Fe and Al metals. The Gibbs function of metal adsorption Delta G(ads) was computed, and global quantum characteristics of inhibitors revealed non-spontaneous physical adsorption of the inhibitors on metallic materials. The inhibitor efficacy was discovered to vary in the following order: DF7 > DGa4 > DG(2) > DGa3 > DG(1) > DMa(5) > DMa(6). The global electrophilicity index (omega) was also determined for the inhibition of two different metals, Fe and Al, in the gaseous state. According to the results, DF7 has the best anti-corrosion efficacy among all the molecules on both Fe or Al metals. DF7 has the highest omega score when compared to most other monosaccharides, and its effects on metal atoms are in the following order: Fe > Al. The remarkable strong electrophilicity power of DF7 on metal surfaces explains the difference in its corrosion prevention capability. Findings of the present study are in cohesion with the previously reported experimental studies.