标题：Comparative study of corrosion inhibition effect of benzodiazepine derivative on the carbon steel surface in 2.0 M H3PO4 and 1.0 M HCl mediums: Electrochemical, theoretical and Monte Carlo simulations studies,
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2017
卷号：8
期号：3
页码：1054-1067
出版社：University of Mohammed Premier Oujda
摘要：Corrosion inhibition performance of 4,5-benzodiaz-Acetylmethylene-epine-2-one (AMBz) on the corrosion behavior of carbon steel (CS) surface in 2.0 M phosphoric acid and 1.0 M HCl chloridric acid were investigated by analytical methods potentiodynamic polarization and electrochemical impedance spectroscopy and supported by quantum chemical calculation and Monte Carlo (MC) simulation. The inhibition efficiency of AMBz was found to increase with increasing inhibitor concentration but decrease with increasing temperature of both mediums. The IE% reaches 90% and 85% in HCl and phosphoric acid mediums, respectively. Polarization studies showed that this compound was cathodic inhibitor. The inhibition actions of this compound were discussed in view of blocking the electrode surface by means of adsorption of inhibitor molecule obeying Langmuir adsorption isotherm. Thermodynamic parameters of activation were calculated and discussed in depth. Data obtained for inhibition efficiency from the two test techniques are in reasonably good agreement with quantum chemical parameters calculated at DFT/B3LYB/6-31G (d, p) and the Monte Carlo simulation results.
关键词：HCl; H3PO4; Benzodiazepine derivative; Corrosion inhibition; Monte Carlo simulations
