Protection of mild steel in hydrochloric acid using methyl benzimidazole substituted 1, 3, 4-oxadiazole: computational, electroanalytical, thermodynamic and kinetic studies

Experimental characterization, machine learning analysis and computational modelling of the high effective inhibition of copper corrosion by 5‐(4‐pyridyl)‐1,3,4‐oxadiazole‐2‐thiol in saline environment

“…Recently, quantum chemistry has become widely used in the design and development of novel high performance corrosion inhibitors, as well as to analyse the characteristics of the interaction mechanism between the inhibitor and the metal surface mechanism, and to elucidate the structural nature of the inhibitor in the corrosion process [52,81,83]. Heterocyclic oxadiazole-thiol ligands, due to the presence of the thioamide moiety (NHC=S) in their structure, occur in the gaseous phase as thione and thiol tautomers due to prototropic thione-thiol tautomerism reaction involving proton transfers [81,84,85]. In addition, PyODT can be further ionized in aqueous solution according to equation (5).…”

“…The values of the HOMO and LUMO energies and ΔEL-H can be correlated with the inhibition efficiency. Thus, a higher EHOMO value and lower values of ELUMO and ΔEL-H lead to a stronger chemisorption of the inhibitor molecule on the metal surface, and as a result, a higher inhibition efficiency is expected [81,84]. The values of these parameters for all forms of the inhibitor in gas phase, as well as in solution (see Table 5), are comparable to the values reported for inhibitors of similar structures [81,82,84,89], which anticipated the high effective corrosion behaviour of this inhibitor.…”

Azole-Based Compounds as Corrosion Inhibitors for Metallic Materials

“…Numerous N&O-containing azole heterocyclic molecules have been studied and reported as efficient anti-corrosion agents for various metallic materials, especially in acidic media [122][123][124][125][126]. Such beneficial effects are related to their special affinity to adsorb on the metallic surfaces.…”

“…In order to get great protection performance, the synthesis of new oxazole derivatives in which other azole-based core rings are incorporated has been reported. In this context, three new benzoimidazole/1,3,4-oxadiazole derivatives (C-1, C-2,and C-3, Figure 18) were reported as efficient organic inhibitors for mild steel dissolution in acidic solutions [124][125][126]. These compounds exhibited an interesting effect in both sulfuric and hydrochloric acid solutions, which are largely used for the metal cleaning process in several industrial fields.…”

Estimation of the Efficiency of Corrosion Inhibition by Zn-Dithiocarbamate Complexes: a Theoretical Study

“…The corrosion of metal is considered as the most serious problem in the field of industry [11]. Researchers have developed a considerable expertise in developing optimal protection for metals [12]. Many methods are being applied to prevent the corrosion process, one of them is the usage of inhibitors.…”