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首页> 外文期刊>International Journal of Electrochemical Science >Theoretical Investigation of Inhibition Efficiencies of Some Schiff Bases as Corrosion Inhibitors of Aluminum
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Theoretical Investigation of Inhibition Efficiencies of Some Schiff Bases as Corrosion Inhibitors of Aluminum

机译：一些席夫碱对铝腐蚀抑制剂的理论研究

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摘要

The relationships between corrosion inhibition performance of four kinds of Schiff base inhibitors andtheir molecular electronic properties have been studied by quantum chemistry method at the level ofDFT/B3LYP with the 6-31+G (d, p) base sets. The relationships between the corrosion inhibitorefficiency (IE) and the result of calculation are discussed using linear regression analysis to determinethe most effective parameter on inhibition efficiency, and the regression equations find that thecorrosion inhibition performances of these inhibitors have a good linear relationship to total charge ofH=N- group. In the mean time, the study of the interaction between inhibitors and Al(100) surfaceshows there are some electrons transferred from inhibitors to the surface, so after adsorption theinhibitor cannot capture electronics from Al and lead corrosion, and it could play a protective effect onthe metal surface. Finally, this research might provide a theoretical inhibition performance predictionapproach for new homologous inhibitors.
机译：用6-31 + G（D，P）碱基集的量子化学法研究了四种席夫碱抑制剂和血清碱抑制剂和核电子性质的腐蚀抑制性能与核电子性质的关系。使用线性回归分析讨论腐蚀抑制（即）与计算结果之间的关系，以确定抑制效率的最有效参数，并且回归方程发现这些抑制剂的抑制性表现具有良好的线性关系与总电荷的良好线性关系= n-group。在平均的时间内，抑制剂和Al（100）表面之间的相互作用的研究有一些从抑制剂转移到表面上的电子，因此在吸附后，易侵蚀器不能从Al和铅腐蚀中捕获电子器件，并且它可以发挥保护作用金属表面。最后，该研究可以为新的同源抑制剂提供理论抑制性能预测。

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