A new schiff base derivative as an effective corrosion inhibitor for mild steel in acidic media: Experimental and computer simulations studies

다국어 초록 (Multilingual Abstract)

<P><B>Abstract</B></P> <P>The inhibition effect and adsorption behavior of 4-((2,3-dichlorobenzylidene) amino)-3-methyl-1H-1, 2, 4-triazole-5(4H)-thione, noted CBAT on mild steel (MS) in 1 M hydrochloric acid solution were studied by weight loss, potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS). Density Functional Theory (DFT) calculations and Molecular dynamic (MD) simulations are applied to further explain the anti-corrosion mechanism. The potentiodynamic polarization measurement illustrates the mixed type behavior of CBAT. The inhibitor can be adsorbed onto surface by both physical and chemical means obeys Langmuir. SEM micrographs revealed the presence of an adsorbed protective film on the MS surface. DFT calculations are made to correlate the efficiency of inhibitor molecule with their intrinsic molecular parameters. Further insights into the inhibition mechanism of studied Schiff base were obtained by MD simulations. The theoretical results were in agreement with the experimental data reported.</P> <P><B>Highlights</B></P> <P> <UL> <LI> A new schiff base derivative has been synthesized and characterized. </LI> <LI> Potentiodynamic polarization curves reveal that tested inhibitor acts as a mixed type. </LI> <LI> The adsorption of the compounds obeys Langmuir adsorption isotherm. </LI> <LI> Surface morphology was examined by SEM. </LI> <LI> DFT and MD stimulation studies have been done. </LI> </UL> </P> <P><B>Graphical abstract</B></P> <P>[DISPLAY OMISSION]</P>