Abstract

ABENG, F. E.; NYONG, B. E.; IKPI, M. E.  and  OBETEN, M. E.. The Role of Computational Chemistry in Corrosion Inhibition: a Review. Port. Electrochim. Acta [online]. 2022, vol.40, n.4, pp.243-258.  Epub Aug 30, 2022. ISSN 0872-1904.  https://doi.org/10.4152/pea.2022400402.

Metals and alloys corrosion is one of the most challenging and damaging occurrence that is linked with enormous economic and safety losses, and it becomes more severe during some manufacturing processes by which metallic surfaces are treated for other industrial application processes. The use of corrosion inhibitors is one of the best way to protect metals and alloys against damage. The problem of the environmental toxicity of some of the employed inhibitors and the high cost involved in controlling and preventing corrosion have prompted this review. Computational chemistry methods are mostly significant in reducing the cost of protecting metals and alloys against corrosion. This review article begins with the summary of the most used computational methods, parameters and, finally, summarizes the results of some studies made by different authors in the field of corrosion science and engineering.

Keywords : density functional theory (DFT); Hartree-Fock (H-F); Ab-initio, semi-empirical; acid corrosion; inhibition; alloys.

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