4.6 Article

N-hydroxybenzothioamide derivatives as green and efficient corrosion inhibitors for mild steel: Experimental, DFT and MC simulation approach

期刊

JOURNAL OF MOLECULAR STRUCTURE
卷 1241, 期 -, 页码 -

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ELSEVIER
DOI: 10.1016/j.molstruc.2021.130648

关键词

Corrosion inhibitor; Thiohydroxamic acids; Adsorption; Electrochemical analysis; Theoretical calculations

资金

  1. Deanship of Scientific Research at King Saud University [RG-1441-528]

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Thiohydroxamic acid derivatives were introduced as effective and green corrosion inhibitors for mild steel in 1M HCl, with inhibition efficiency over 90% at 300 ppm. Surface characterization confirmed the formation of a protective film on the metal surface by the selected inhibitors, while quantum chemical analysis provided insights into the adsorption properties and molecular structures related to the inhibition properties.
In this research work, the thiohydroxamic acid derivatives included N-hydroxybenzothioamide (THA-H), 4-bromo-N-hydroxybenzothioamide (THA-Br), and 4-methoxy-N-hydroxybenzothioamide (THA-OCH3) were first introduced as effective and green corrosion inhibitors for mild steel in 1M HCl. The inhibition behaviours of THA-H, THA-Br and THA-OCH3 were first-fully characterized by weight loss (WL), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS). The obtained experimental results suggested that the maximum inhibition efficiency of THA-H, THA-Br and THA-OCH3 were over 90% at 300 ppm. The surface characterization of the metal surface was investigated by X-ray diffraction analysis (XRD), scanning electron microscope (SEM) and electron diffraction X-ray spectroscopy (EDS) analysis; the obtained results confirmed that the selected inhibitors formed the protective filmon the metal surface. The quantum chemical analysis and Monte Carlo (MC) simulation were also performed to determine the nature of adsorption, possible adsorption orientation of inhibitor molecules on the metal surface, the correlation between the inhibition properties and molecular structures. Adsorption isotherm suggests that the selected molecules are mixed type of corrosion inhibitors related to Langmuir isotherm. (C) 2021 Elsevier B.V. All rights reserved.

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