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首页> 外文期刊>International Journal of Electrochemical Science >Inhibitive Properties, Thermodynamic Characterization and Quantum Chemical Studies of Secnidazole on Mild Steel Corrosion in Acidic Medium
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Inhibitive Properties, Thermodynamic Characterization and Quantum Chemical Studies of Secnidazole on Mild Steel Corrosion in Acidic Medium

机译：塞尼达唑对酸性介质中低碳钢腐蚀的抑制性能，热力学表征和量子化学研究

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摘要

The inhibition of secnidazole (SEC) on the corrosion of mild steel in 0.01-0.04 M H2SO4 at 303-323 Kwas studied by gravimetric method. Results obtained show that SEC acts as inhibitor for mild steel inH2SO4 solution. The inhibition efficiency was found to increase with increase in SEC concentrationbut decreased with acid concentration and temperature, which is suggestive of physical adsorptionmechanism although chemisorption may play a part. The adsorption of SEC onto the mild steel surfacewas found to follow the Langmuir adsorption isotherm. Both kinetic parameters (activation energy,pre-exponential factor, enthalpy of activation and entropy of activation) and thermodynamics ofadsorption (enthalpy of adsorption, entropy of adsorption and Gibbs free energy) were calculated and* discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory was furtherused to calculate some electronic properties of the molecule in order to ascertain any correlationbetween the inhibitive effect and molecular structure of secnidazole.
机译：采用重量分析法研究了塞克硝唑（SEC）对0.01-0.04 M H2SO4在303-323 KK时低碳钢腐蚀的抑制作用。所得结果表明，SEC可作为H2SO4溶液中低碳钢的抑制剂。发现抑制效率随SEC浓度的增加而增加，但随酸浓度和温度的降低而降低，这提示了物理吸附机理，尽管化学吸附可能起作用。发现SEC在低碳钢表面上的吸附遵循Langmuir吸附等温线。计算并讨论了动力学参数（活化能，指数前因子，活化焓和活化熵）和吸附热力学（吸附焓，吸附熵和吉布斯自由能）。进一步利用DFT在理论上的B3LYP / 6-31G进行量子化学计算，以计算分子的一些电子性质，从而确定塞尼达唑的抑制作用与分子结构之间的任何相关性。

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