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首页> 外文期刊>International Journal of Electrochemical Science >Adsorption and Quantum Chemical Studies on Cloxacillin and Halides for the Corrosion of Mild Steel in Acidic Medium
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Adsorption and Quantum Chemical Studies on Cloxacillin and Halides for the Corrosion of Mild Steel in Acidic Medium

机译：氯西林和卤化物在酸性介质中腐蚀低碳钢的吸附及其量子化学研究。

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摘要

The corrosion inhibition of mild steel in H2SO4 by Cloxacillin (CLX) and its synergistic combinationwith halides (KI, KBr and KCl) was investigated using gravimetric, thermometric, gasometric andquantum chemical methods. The results indicated that CLX is a good adsorption inhibitor for thecorrosion of mild steel in H2SO4. Inhibition efficiency of CLX on mild steel increased with increase inconcentration but decreased with rise in temperature ranging from 90.40 to 93.98%, 80.85 to 86.43%,78.41 to 84.07% and 58.61 to 77.57% at 303, 313, 323 and 333 K respectively. The combination ofCLX with the halides (KCl, KBr and KI) enhanced the inhibitive and adsorption capability of CLX toa greater extent indicating synergism. The adsorption was spontaneous and the experimental data werealso found to fit into the Langmuir (mean R2 = 0.9978) adsorption isotherm. Physical adsorptionmechanism has been proposed from the thermodynamic data obtained in the study and the activationenergies of the corrosion inhibition by CLX were higher than the value obtained for the blank whichsignifies physical adsorption. Some quantum chemical parameters and the Mulliken charge densitieson the optimized structure of CLX were calculated using the B3LYP/6-31G (d,p) basis set method toprovide further insight into the mechanism of the corrosion inhibition process. The local reactivity wasanalyzed through the Fukui function and condensed softness indices in order to know the possible sitesof nucleophillic and electrophillic attacks.
机译：研究了克洛西林（CLX）及其与卤化物（KI，KBr和KCl）的协同作用，从而抑制了H2SO4中低碳钢的腐蚀。结果表明，CLX是低碳钢在H2SO4中腐蚀的良好吸附抑制剂。 CLX对低碳钢的抑制效率随浓度的升高而增加，但随温度的升高而降低，分别在303、313、323、333和333 K时分别为90.40至93.98％，80.85至86.43％，78.41至84.07％和58.61至77.57％。 CLX与卤化物（KCl，KBr和KI）的组合在更大程度上增强了CLX的抑制和吸附能力，表明具有协同作用。吸附是自发的，实验数据也符合Langmuir（平均R2 = 0.9978）吸附等温线。从研究中获得的热力学数据提出了物理吸附机理，CLX抑制腐蚀的活化能高于表示物理吸附的空白获得的活化能。使用B3LYP / 6-31G（d，p）基集方法计算了CLX优化结构的一些量子化学参数和Mulliken电荷密度，以进一步了解腐蚀抑制过程的机理。通过Fukui函数和浓缩的柔软指数分析局部反应性，以了解亲核和亲电子攻击的可能位置。

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