腐蚀
轨道能级差
亚胺
密度泛函理论
反应性(心理学)
偶极子
席夫碱
吸附
分子
材料科学
计算化学
金属
缓蚀剂
分子轨道
化学物理
化学
化学工程
有机化学
冶金
催化作用
高分子化学
替代医学
病理
工程类
医学
出处
期刊:Materials
[MDPI AG]
日期:2022-09-27
卷期号:15 (19): 6725-6725
被引量:1
摘要
Due to the many economic consequences and technological problems caused by the corrosion process, its inhibition is one of the most important aspects of ongoing research. Computer methods, i.e., density functional theory (DFT) methods, are of great importance to the large-scale research being conducted which allows the evaluation of the corrosion inhibition performance without conducting time-consuming, long-term and expensive experimental measurements. In this study, new corrosion inhibitors were designed in three corrosion environments on the basis of their HOMO and LUMO orbital energies—the energy difference between them and their dipole moment. In addition, their interactions with the Fe and Cu surface were modelled on the basis of the number of electrons transferred during the formation of the protective adsorption layer (ΔN) and the initial energy between inhibitor molecule and protected metal surface (Δψ). The obtained results indicate that, among the aliphatic investigated Schiff bases, the N-methylpropan-1-imine (N-MP(1)I) molecule would theoretically have the highest corrosion inhibition efficiency mainly due to its high EHOMO value, relatively low ELUMO value, high chemical reactivity and high polarity.
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