Experimental and theoretical studies for corrosion inhibition of carbon steel by imidazoline derivative in 5% NaCl saturated Ca(OH)(2) solution

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	Experimental and theoretical studies for corrosion inhibition of carbon steel by imidazoline derivative in 5% NaCl saturated Ca(OH)(2) solution
	L. J. Feng ; H. Y. Yang ; F. H. Wang
刊名	Electrochimica Acta
	2011
卷号	58 页码:427-436
关键词	Carbon steel Corrosion inhibitor Saturated Ca(OH)(2) solution Quantum chemical calculation Molecular dynamic simulation electrochemical impedance spectroscopy self-assembled monolayers mild-steel alkaline-solutions reinforcing steel copper corrosion concrete structures cathodic reactions hydrochloric-acid pitting corrosion
ISSN号	0013-4686
中文摘要	The inhibition activity of an imidazoline derivative, namely 1-[N,N'-bis(hydroxylethylether)-aminoethy]-2-stearicimidazoline (HASI) for carbon steel in 5% NaCl saturated Ca(OH)(2) solution was investigated using electrochemical measurements in conjunction with Raman and Fourier transform infrared (FTIR) spectroscopy techniques. Quantum chemical calculations and molecular dynamic (MD) simulations were applied to analyze the experimental data and elucidate the adsorption behavior and inhibition mechanism of inhibitor. The results indicate that HASI is an effective inhibitor in protecting carbon steel from corrosion in alkaline chloride solution and acts as a cathodic type inhibitor with the dominant suppression of cathodic reduction of oxygen. The inhibition behavior of HASI is strongly related to its adsorption activity on carbon steel surface, which leads to an enhancing in the corrosion resistance of carbon steel and a reduction in the corrosion rate. Density functional theory (DFT) calculations suggest that the N=C-N region in imidazoline ring is the most active reaction site for the inhibitor adsorption on metal surface via the donor-acceptor interactions between the lone electron pairs on nitrogen atoms together with the pi-electrons of heterocyclic and the vacant d orbital of iron atoms. The adsorption of inhibitor on three typical surfaces (Fe (1 00), F(2)O(3) (1 1 0) and F(3)O(4) (1 0 0)) takes nearly parallel to the surface so as to maximize its contact with the surface, as shown as the MD simulations. The experiments incorporating the theoretical calculation and MD simulation can provide an insight into the understanding of interactions between the inhibitor molecules and the carbon steel surfaces. (C) 2011 Elsevier Ltd. All rights reserved.
原文出处	://WOS:000298765300058
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/30319]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	L. J. Feng,H. Y. Yang,F. H. Wang. Experimental and theoretical studies for corrosion inhibition of carbon steel by imidazoline derivative in 5% NaCl saturated Ca(OH)(2) solution[J]. Electrochimica Acta,2011,58:427-436.
APA	L. J. Feng,H. Y. Yang,&F. H. Wang.(2011).Experimental and theoretical studies for corrosion inhibition of carbon steel by imidazoline derivative in 5% NaCl saturated Ca(OH)(2) solution.Electrochimica Acta,58,427-436.
MLA	L. J. Feng,et al."Experimental and theoretical studies for corrosion inhibition of carbon steel by imidazoline derivative in 5% NaCl saturated Ca(OH)(2) solution".Electrochimica Acta 58(2011):427-436.