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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Formation and Structure of Inhibitive Molecular Film of Oxadiazole on Iron Surface
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Formation and Structure of Inhibitive Molecular Film of Oxadiazole on Iron Surface

机译:铁表面抑制分子膜抑制分子膜的形成与结构

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摘要

The interaction between organic molecules and a metal surface has been intensely discussed these days. In this work, the formation and atomic structure of an inhibitive molecular film are revealed in the combination of molecular dynamics simulation and quantum chemical calculations. Adsorption behavior of 2,5-bis(4-aminophenyl)-1,3,4-oxadiazole (PAOX) is systematically investigated either in different forms or in different environments. The results indicates that PAOX is a superior corrosion inhibitor, compatible with various environments, for the film effect of protective film formation as well as the solidification effect of aggressive ions binding. Heterocyclic atoms like nitrogen and oxygen are demonstrated to be the reactive sites supported by the Fukui function. Additionally, it shows that the organometallic bond of monomer complex is partly covalent and ionic while N-18 in PAOX shares the dominative position in bonding behavior. Notably, weak interactions attributed from water molecules in an inhibitor water system are achieved with the aid of averaged reduced density gradient (aRDG). All of these findings provide a new idea for the interpretation of the inhibition mechanism in a more realistic condition.
机译:这些天,有机分子和金属表面之间的相互作用非常讨论。在这项工作中,在分子动力学模拟和量子化学计算的组合中揭示了抑制分子膜的形成和原子结构。在不同的形式或不同环境中系统地研究了2,5-双(4-氨基苯基)-1,3,4-氧代唑(Paox)的吸附行为。结果表明Paox是一种卓越的腐蚀抑制剂,与各种环境相容,用于保护膜形成的薄膜效果以及侵蚀性离子结合的凝固效果。杂环原子等氮和氧像被证明是由福井函数负载的反应性位点。另外,它表明单体络合物的有机金属键部分是共价和离子的,而PAOX中的N-18在键合行为中分享统治性位置。值得注意的是,借助于平均降低的密度梯度(ARDG),实现从抑制剂水系统中的水分子归因的弱相互作用。所有这些调查结果都为在更现实的情况下解释抑制机制的新思路。

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