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首页> 外文期刊>Corrosion science >DFT and electrochemical studies of tris(benzimidazole-2-ylmethyl)amine as an efficient corrosion inhibitor for carbon steel surface
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DFT and electrochemical studies of tris(benzimidazole-2-ylmethyl)amine as an efficient corrosion inhibitor for carbon steel surface

机译：三（苯并咪唑-2-基甲基）胺作为碳钢表面有效缓蚀剂的DFT和电化学研究

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摘要

The corrosion inhibition properties of tris(benzimidazole-2-ylmethyI)amine (TBMA) were analyzed by DFT and electrochemical techniques such as polarization curves and electrochemical impedance spectroscopy (EIS). DFT results clearly show that TBMA posses corrosion inhibition properties by having a delocalization region (N_1=C_2=N_3) in the benzimidazole ring that gives up their π electron density through its HOMO orbital to the metal LUMO to form a adsorption layer over the metallic surface; this has been proved by interacting the TBMA and its protonated structures with the surface of Fe_(13) cluster, showing that the protonated moiety adsorbs strongly on the iron surface than that of the neutral structure. Electrochemical impedance data demonstrate that the interface between the electrode and the TBMA solution decreases the charge capacitance and simultaneously increases the function of the charge/discharge of the interface, facilitating the formation of adsorption layer over the iron surface.
机译：通过DFT和电化学技术如极化曲线和电化学阻抗谱（EIS）分析了三（苯并咪唑-2-基甲基）胺（TBMA）的缓蚀性能。 DFT结果清楚地表明，TBMA通过在苯并咪唑环中具有一个离域区域（N_1 = C_2 = N_3）来具有缓蚀性能，该区域通过其HOMO轨道与金属LUMO的距离释放π电子密度，从而在金属表面形成吸附层; TBMA及其质子化的结构与Fe_（13）团簇的表面相互作用已证明了这一点，表明质子化的部分比中性结构更强地吸附在铁表面。电化学阻抗数据表明，电极与TBMA溶液之间的界面会降低电荷电容，同时会增加界面的充/放电功能，从而有助于在铁表面上形成吸附层。

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