Inhibition Evaluation of 5-(4-(1H-pyrrol-1-yl)phenyl)-2-mercapto-1,3,4-oxadiazole for the Corrosion of Mild Steel in an Acidic Environment: Thermodynamic and DFT Aspects

Abstract

In this investigation, an oxadiazole namely 5-(4-(1H-pyrrol-1-yl)phenyl)-2-mercapto-1,3,4-oxadiazole (PMO), was synthesized and explored as an inhibitor against the corrosion of mild steel in 1.0 M hydrochloric acid environment at various solution temperature 303-333 K. gravimetric, and microscopic techniques, namely, weight loss (WL), and scanning electron microscopy (SEM), have been used to evaluate the inhibitive performance of the tested PMO. The results of the WL method displayed that the inhibition efficiency (%IE) was found to increase with the inhibitor concentration, while it reduced with increasing temperature. Furthermore, the WL results reveal that PMO inhibits corrosion display an IE of 95% at the highest concentration of 0.005 M. The SEM images of the mild steel surface coupon after adding PMO revealed a wide coverage of PMO molecules on the mild steel surface. Hence, the high inhibiting efficiency acquired by the tested inhibitor was explained by the strong adsorption of PMO molecules on the surface of mild steel. A protective layer has been constructed and it separating the mild steel surface from the hydrochloric acid solution, and such adsorption was found to obey Langmuir adsorption isotherm. Moreover, the thermodynamic parameters suggested that the adsorption nature of PMO molecules on the coupon surface was chemo-physisorption. Quantum chemical calculations were conducted by density functional theory (DFT) which help correlate the methodological findings with the theoretical investigations. The mechanisms of PMO molecules as corrosion inhibitor for mild steel surface in the corrosive environment was also discussed.

A combined experimental and theoretical study of a novel corrosion inhibitor derived from thiophen

“…To calculate the ionization potential ( I ) and electron affinity ( A ), which are represented as EHOMO and ELUMO, respectively, we employed Koopman's theorem. [ 38,39 ] These values were determined using the below equations: $$$I=-{E}_{\mathrm{HOMO}},$$$ $$$A=-{E}_{\mathrm{LOMO}}$$$…”

“…In summation, the comparative expedition juxtaposing 2‐(1‐(2,5‐dimethylthiophen‐3‐yl)ethylidene)hydrazinecarbothioamide with a spectrum of synthesized organic corrosion inhibitors, [ 7,8,12–18,22–27,40,41,45–48,55,82–91 ] artfully depicted in Figure 10, unfurls a panorama of inhibition efficiencies. Through the discernment of varied inhibitory performances, comparative analysis bestows the gift of informed selection upon researchers and engineers.…”

“…Figure 10 stands as a graphical representation of the inhibition efficiencies of various synthesized organic corrosion inhibitors, [7,8,[12][13][14][15][16][17][18][22][23][24][25][26][27]40,41,[45][46][47][48]55,[82][83][84][85][86][87][88][89][90][91] placed in juxtaposition with the newly synthesized 2-(1-(2,5dimethylthiophen-3-yl)ethylidene)hydrazinecarbothioamide. Each inhibitor is distinctly identified, facilitating easy cross-referencing.…”

“…The comprehensive evaluation and comparison of synthesized organic corrosion inhibitors hold paramount importance in the quest for identifying optimal solutions for corrosion protection. This section is dedicated to a meticulous comparative study encompassing a range of published inhibitors, [7,8,[12][13][14][15][16][17][18][22][23][24][25][26][27]40,41,[45][46][47][48]55,[82][83][84][85][86][87][88][89][90][91] centered around their inhibition efficiencies. The visualization in Figure 10 portrays the spectrum of inhibition efficiencies exhibited by these synthesized inhibitors, unraveling the nuances in their performance.…”

“…By discerning inhibitors that exhibit superior inhibitory attributes, this analysis serves as an invaluable guide for the curation and advancement of impactful organic corrosion inhibitors. This discernment empowers researchers to concentrate their endeavors on inhibitors with substantiated promise, thereby elevating the prospect of successful In summation, the comparative expedition juxtaposing 2-(1-(2,5-dimethylthiophen-3-yl)ethylidene) hydrazinecarbothioamide with a spectrum of synthesized organic corrosion inhibitors, [7,8,[12][13][14][15][16][17][18][22][23][24][25][26][27]40,41,[45][46][47][48]55,[82][83][84][85][86][87][88][89][90][91] artfully depicted in Figure 10, unfurls a panorama of inhibition efficiencies. Through the discernment of varied inhibitory performances, comparative analysis bestows the gift of informed selection upon researchers and engineers.…”