标题：Experimental, quantum chemical and Monte Carlo simulations studies on the corrosion inhibition of mild steel in 1 M HCl by two benzothiazine derivatives
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2018
卷号：9
期号：9
页码：2493-2504
出版社：University of Mohammed Premier Oujda
摘要：Two benzothiazine derivatives namely, Methyl 3-hydroxy-2-(p-tolyl)-3,4-dihydro-2H-benzo[b][1,4]thiazine-3-carboxylate (MBT), Ethyl 3-hydroxy-2-(p-tolyl)-3,4-dihydro-2H-benzo[b][1,4]thiazine-3-carboxylate (EBT) were examined as acorrosion inhibitors for mild steel in 1.0 M HCl using electrochemical impedancespectroscopy (EIS) and potentiometric polarization (PDP). The results show thatboth compounds are good inhibitors and their inhibition efficiencies reached 97% at10-3 M. The percentage inhibition efficiency (η %) increased with the increase ofinhibitor concentration due to the adsorption of the inhibitory molecules on themetal surface. The Tafel polarization study revealed that both inhibitors act as amixed type inhibitor. Furthermore, it has been established that the adsorptionfollows the Langmuir adsorption isotherm. Quantum chemical parameters werecalculated using the Density Functional Theory (DFT) method and Monte Carlosimulations. The correlation between theoretical and experimental results wasdiscussed.
