Combined Computational and Experimental Study on the Adsorption and Inhibition Effects of N2O2 Schiff Base on the Corrosion of API 5L Grade B Steel in 1 mol/L HCl
来源期刊：JOURNAL OF MATERIALS SCIENCE TECHNOLOG2014年第3期
论文作者：Hojat Jafari Iman Danaee Hadi Eskandari Mehdi RashvandAvei
文章页码：239 - 252
摘 要：The electrochemical behavior of low carbon steel（API 5L grade B） in 1 mol/L HCl solution with different concentrations of N,N0-bis（4-formylphenol）-trimethylenediamine Schiff base was studied by electrochemical techniques and density functional theory analysis. The inhibition efficiency was found to increase with increasing inhibitor concentration and decreased with increasing temperature. The high inhibition efficiency was attributed to the blocking of active sites by adsorption of inhibitor molecules on the steel surface.Thermodynamic parameters for the adsorption and activation processes were determined. Galvanostatic polarization data indicated that Schiff base act as a mixed-type inhibitor and the adsorption isotherm obeyed the Langmuir adsorption isotherm. Results obtained from quantum chemical studies show excellent correlations between the quantum chemical parameters and the experimental inhibition efficiencies using density functional theory at the B3LYP/6-31G（d,p） and B3LYP/3-21G basis set levels and ab initio calculations using HF/6-31G（d,p） and HF/3-21G methods.
Hojat Jafari1，Iman Danaee1，Hadi Eskandari1，Mehdi RashvandAvei2
1. Abadan Faculty of Petroleum Engineering, Petroleum University of Technology2. Department of Chemistry, K.N.Toosi University of Technology
摘 要：The electrochemical behavior of low carbon steel（API 5L grade B） in 1 mol/L HCl solution with different concentrations of N,N0-bis（4-formylphenol）-trimethylenediamine Schiff base was studied by electrochemical techniques and density functional theory analysis. The inhibition efficiency was found to increase with increasing inhibitor concentration and decreased with increasing temperature. The high inhibition efficiency was attributed to the blocking of active sites by adsorption of inhibitor molecules on the steel surface.Thermodynamic parameters for the adsorption and activation processes were determined. Galvanostatic polarization data indicated that Schiff base act as a mixed-type inhibitor and the adsorption isotherm obeyed the Langmuir adsorption isotherm. Results obtained from quantum chemical studies show excellent correlations between the quantum chemical parameters and the experimental inhibition efficiencies using density functional theory at the B3LYP/6-31G（d,p） and B3LYP/3-21G basis set levels and ab initio calculations using HF/6-31G（d,p） and HF/3-21G methods.
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