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Acid corrosion inhibition of ferrous and non-ferrous metal by nature friendly Ethoxycarbonylmethyltriphenylphosphonium Bromide (ECMTPB): Experimental and MD simulation evaluation
Journal of Molecular Liquids ( IF 5.3 ) Pub Date : 2020-07-04 , DOI: 10.1016/j.molliq.2020.113705
Madhusudan Goyal , Hemlata Vashist , Sudershan Kumar , Indra Bahadur , Fouad Benhiba , Abdelkader Zarrouk

Electrochemical techniques, using galvanostatic polarization and electrochemical impedance spectroscopy (EIS) as experimental; Quantum Chemical (QC) calculation and Molecular dynamics (MD) simulation as theoretical methods and Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray Spectroscopy (EDX) as surface morphological studies have been accomplished to evaluate the corrosive inhibitive property of Ethoxycarbonylmethyl Triphenylphosphonium Bromide (ECMTPB) for Mild Steel (MS) in 0.5 M H2SO4 and Aluminium (Al) in 0.5 M HCl solutions, respectively. The protective rate of both the materials increased with increase in the concentration of 10−5 M to 10−2 M of ECMTPB as well as with room temperature. The Nyquist plot of impedance expressed mainly as a depressed capacitive loop with different concentrations. The mechanism of inhibition of corrosion of MS and Al in acidic medium follows Langmuir adsorption isotherm and inhibitor is being chemisorbed predominantly on the metal surface. The images found from Surface Morphological Studies Viz., SEM with EDX supplements the results obtained from the experimental and theoretical studies. The properties of single ECMTPB molecule from QM and the interaction energies between inhibitor and metals from classical simulations indicate the possible mechanism of preventing corrosion of inhibitor.



中文翻译:

自然友好的乙氧基羰基甲基三苯基溴化rom(ECMTPB)对黑色金属和有色金属的酸腐蚀抑制作用:实验和MD模拟评估

电化学技术,使用恒电流极化和电化学阻抗谱(EIS)作为实验;作为理论方法的量子化学(QC)计算和分子动力学(MD)模拟以及作为表面形态学的扫描电子显微镜(SEM)和能量分散X射线光谱(EDX)已完成,以评估乙氧基羰基甲基三苯基溴化B的腐蚀抑制性能(ECMTPB)分别用于0.5 MH 2 SO 4中的低碳钢(MS)和0.5 M HCl溶液中的铝(Al)。两种材料的保护率都随着浓度的增加从10 -5  M增加到10 -2 ECMTPB的M以及在室温下。阻抗的奈奎斯特图主要表示为具有不同浓度的凹陷电容回路。兰格缪尔吸附等温线是在酸性介质中抑制MS和Al腐蚀的机理,抑制剂主要化学吸附在金属表面上。从具有EDX的SEM的表面形态学研究中获得的图像补充了从实验和理论研究中获得的结果。QM的单个ECMTPB分子的性质以及经典模拟中抑制剂与金属之间的相互作用能表明了防止抑制剂腐蚀的可能机理。

更新日期:2020-07-13
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