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首页> 外文期刊>International Journal of Electrochemical Science >Electrochemical Evaluation and DFT Studies of 2-(4-chlorophenyl)-3-hydroxy-4,6-dioxo-8-phenyl-4,6-dihydropyrimido[2,1-b][1,3]thiazine-7-carbonitrile of Carbon Steel Corrosion in Hydrochloric Acid
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Electrochemical Evaluation and DFT Studies of 2-(4-chlorophenyl)-3-hydroxy-4,6-dioxo-8-phenyl-4,6-dihydropyrimido[2,1-b][1,3]thiazine-7-carbonitrile of Carbon Steel Corrosion in Hydrochloric Acid

机译：2-（4-氯苯基）-3-羟基-4,6-二氧代-8-苯基-4,6-二氢嘧啶[2,1-b] [1,3]噻嗪-7-腈的电化学评估和DFT研究盐酸中碳钢腐蚀的机理

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In present study corrosion inhibition property of 2-(4-chlorophenyl)-3-hydroxy-4,6-dioxo-8-phenyl- 4,6-dihydropyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CHPPC) in 1.0 M HCl was investigated usingelectrochemical impedance spectroscopy, potentiodynamic polarization and DFT studies. Fromelectrochemical measurements it is observed that inhibition efficiency increases with CHPPCconcentration and maximum efficiency (98.9) was obtained at 1.0 mM. The potentiodynamic studyreveals that pyrimidothiazine derivative is a mixed type inhibitor with predominant cathodic action.EIS plot indicates that the addition of inhibitor increases the charge-transfer resistance (Rct) anddecreases the double-layer capacitance (Cdl) of the corrosion process, these observation reveal thatinvestigated pyrimidothiazine derivative inhibits carbon steel corrosion by adsorption mechanism.Adsorption of pyrimidothiazine derivative on carbon steel surface obeys the Langmuir adsorptionisotherm. The effect of temperature on the corrosion rate was investigated and some thermodynamicparameters were also calculated in order to explain the mechanism of adsorption. A theoretical studyInt. J. Electrochem. Sci., Vol. 10, 2015 3039of the corrosion inhibition efficiency of this pyrimidothiazine derivative, was carried out using densityfunctional theory (DFT) at the B3LYP/6-31G(d) level of theory.
机译：在本研究中，2-（4-氯苯基）-3-羟基-4,6-二氧杂-8-苯基-4,6-二氢嘧啶基[2,1-b] [1,3]噻嗪-7-的缓蚀性能使用电化学阻抗谱，电势极化和DFT研究了1.0 M HCl中的乙腈（CHPPC）。从电化学测量中观察到，抑制效率随CHPPC浓度的增加而增加，在1.0 mM时获得最大效率（98.9）。电位动力学研究表明嘧啶并噻嗪衍生物是具有主要阴极作用的混合型缓蚀剂。EIS图表明，缓蚀剂的添加增加了腐蚀过程的电荷转移电阻（Rct）并降低了双层电容（Cdl），这些观察表明研究的嘧啶并噻嗪衍生物通过吸附机理抑制了碳钢的腐蚀。嘧啶并噻嗪衍生物在碳钢表面的吸附遵循Langmuir吸附等温线。研究了温度对腐蚀速率的影响，并计算了一些热力学参数以解释吸附机理。理论研究J.电化学。科学，卷2015年10月10日使用密度泛函理论（DFT）在B3LYP / 6-31G（d）的理论水平下进行了该嘧啶并噻嗪衍生物的缓蚀效率的3039。

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