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Green corrosion and DFT studies of Ustilago maydis extract for carbon steel in sulfuric acid
Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2023-08-28 , DOI: 10.1016/j.molstruc.2023.136509
J.J. Martinez-Gonzalez , I. Tello-Salgado , M. Avilés-Flores , L.L. Landeros-Martínez , J.P. Flores-De los Ríos , J.G. Gonzalez-Rodriguez

A study on the use of Ustilago maydis extract as a green corrosion inhibitor for 1018 carbon steel in 0.5 m H2SO4 by using gravimetric, potentiodynamic polarization curves, linear polarization resistance and electrochemical impedance spectroscopy electrochemical techniques at 25, 40 and 60 °C. Density functional theory (DFT) calculations were performed to know the relationship between inhibitor electronic properties and inhibition efficiency. Weight loss results indicated that Ustilago maydis was a good corrosion inhibitor with an efficiency that increased with its concentration but decreased with the temperature. However, the efficiency was around 60% because it was physically adsorbed on to the steel surface according to a Langmuir type of adsorption isotherm obtaining relatively low free energy values, which lied between −14.8 and −27 kJ/mol at 25 and 60 °C respectively. Activation energy decreased in presence of Ustilago maydis making corrosion process more difficult to occur. Potentiodynamic polarization curves showed a decrease in the corrosion current density in one order of magnitude and determined this extract as a cathodic type of corrosion inhibitor affecting. There was no evidence of a passive film, whereas the corrosion mechanism was controlled by the adsorption/desorption of some intermediate species and the double electrochemical layer resistance increased with the addition of the inhibitor. Gas chromatography showed that the main compounds found in this extract included D-Mannose, β-D-Glucopyranose,4-O-β-D-galactopyranosyl, Melibiose and Arabinose, whereas quantum chemical calculations by density functional theory analysis showed that Melibiose had the highest inhibition efficiency because it had the highest EHOMO value and lowest gap energy value, ∆E.



中文翻译:

玉米黑粉菌提取物在硫酸中对碳钢的绿色腐蚀和DFT研究

采用重量分析、动电位极化曲线、线性极化电阻和电化学阻抗谱等电化学技术在25、40和60℃下研究玉米黑粉菌提取物作为1018碳钢在0.5 m H 2 SO 4中的绿色缓蚀剂。通过密度泛函理论(DFT)计算来了解抑制剂电子特性和抑制效率之间的关系。减肥结果表明,玉米黑粉菌是一种良好的缓蚀剂,其效率随着浓度的增加而增加,但随着温度的增加而降低。然而,效率约为 60%,因为它根据 Langmuir 型吸附等温线物理吸附在钢表面上,获得相对较低的自由能值,在 25 和 60 °C 时介于 -14.8 和 -27 kJ/mol 之间分别。玉米黑粉菌存在时活化能降低使腐蚀过程更难发生。动电位极化曲线显示腐蚀电流密度降低了一个数量级,并确定该提取物是一种阴极型腐蚀抑制剂。没有钝化膜的证据,而腐蚀机制是由一些中间物质的吸附/解吸控制的,并且双电化学层电阻随着抑制剂的添加而增加。气相色谱显示该提取物中的主要化合物包括D-甘露糖、β-D-吡喃葡萄糖、4-O-β-D-吡喃半乳糖基、蜜二糖和阿拉伯糖,而通过密度泛函理论分析的量子化学计算表明蜜二糖具有最高的抑制效率,因为它具有最高的E HOMO值和最低能隙能量值,Δ E

更新日期:2023-09-02
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