Background: The majority of well-known inhibitors are organic compounds containing multiple bonds and heteroatoms, such as O, N or S, which allow adsorption onto the metal surface. These compounds can adsorb onto the metal surface and block active surface sites, reducing the rate of corrosion.
Results: A comparative theoretical study of three benzimidazole isomers, benzimidazole (BI), 2-methylbenzimidazole (2-CH3-BI), and 2-mercaptobenzimidazole (2-SH-BI), as corrosion inhibitors was performed using density functional theory (DFT) with the B3LYP functional basis set.
Conclusions: Nitro and amino groups were selected for investigation as substituents of the three corrosion inhibitors. Nitration of the corrosion inhibitor molecules led to a decrease in inhibition efficiency, while reduction of the nitro group led to an increase in inhibition efficiency. These aminobenzimidazole isomers represent a significant improvement in the inhibition efficiency of corrosion inhibitor molecules.
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http://dx.doi.org/10.1186/1752-153X-8-21 | DOI Listing |
Langmuir
January 2025
Department of Physics, K. N. Toosi University of Technology, Tehran 19697, Iran.
One of the successful techniques developed for the inhibition of metal corrosion is the utilization of phytochemicals from plant extracts as corrosion inhibitors. Theoretical studies are utilized to predict how organic components behave on metal surfaces and can pave the way for the development and synthesis of innovative, efficient corrosion inhibitors. However, atomic-level insights into the inhibition mechanisms of these green components are still needed.
View Article and Find Full Text PDFACS Omega
January 2025
Department of Applied Chemistry, Faculty of Applied Sciences Ait Melloul, Ibn Zohr University, Agadir 60000, Morocco.
The objective of the study was to synthesize tetrazole molecules featuring nitro groups positioned at the para and meta locations. We aimed to assess their effectiveness in inhibiting corrosion of mild steel in a 1 M HCl solution at 298 K. Tetrazoles with 2,5-disubstitution were created using [3 + 2] cycloaddition and N-alkylation techniques, with a particular emphasis on synthesizing molecules that contain nitro groups.
View Article and Find Full Text PDFEnviron Sci Technol
January 2025
State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, The Chinese Academy of Sciences, Beijing 100085, P. R. China.
It is well known that hydroxyl radical (OH) can be largely produced either through the classic iron-mediated inorganic-Fenton system or our recently discovered haloquinones/HO organic-Fenton-like system, but rarely produced via thiol compounds. Here, unexpectedly, we found that OH can be unequivocally generated by incubation of HO and mercaptotriazole (MTZ), a typical heterocyclic thiol which has been used as an environmentally friendly corrosion inhibitor for mild steel. By the complementary applications of HPLC-MS and oxygen-18 isotope-labeling method, MTZ-derived sulfenic (MTZ-SOH) and sulfinic acids were detected and identified as transient intermediates, and sulfonic acid as final products.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Chemistry, National University of Singapore, Singapore.
Corrosion inhibitors are widely used to mitigate safety risks and economic losses in engineering, yet post-adsorption processes remain underexplored. In this study, we employed density functional theory calculations with a periodic model to investigate the dissociation mechanisms of imidazole on the Fe(100) surface. Imidazole was found to adsorb optimally in a parallel orientation, with an adsorption energy of -0.
View Article and Find Full Text PDFMolecules
January 2025
Chemistry Department, Faculty of Science, Cairo University, Giza 12613, Egypt.
In recent years, the anti-corrosive properties of natural extracts as environmentally friendly inhibitors have gained considerable interest. This study evaluates the potential of ( L.) essential oil (), collected from Salé, Morocco, as a corrosion inhibitor for mild steel in 1 M HCl medium.
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