Formation and Structure of Inhibitive Molecular Film of Oxadiazole on Iron Surface,The Journal of Physical Chemistry C

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Formation and Structure of Inhibitive Molecular Film of Oxadiazole on Iron Surface
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-09-22 00:00:00 , DOI: 10.1021/acs.jpcc.7b06378
Qi Zheng _{1,

2} , Jinyang Jiang _{1,

2} , Dongshuai Hou ₃ , Shengping Wu _{1,

2} , Fengjuan Wang _{1,

2} , Yiru Yan _{1,

2} , Wei Sun _{1,

2}

Affiliation

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 N₁₈ 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.

中文翻译：

铁表面恶二唑抑制分子膜的形成与结构

这些天来，有机分子与金属表面之间的相互作用已被广泛讨论。在这项工作中，结合分子动力学模拟和量子化学计算揭示了抑制性分子膜的形成和原子结构。系统地研究了2，5-双（4-氨基苯基）-1,3,4-恶二唑（PAOX）在不同形式或不同环境中的吸附行为。结果表明，对于保护膜形成的膜效应以及侵蚀性离子结合的固化效应，PAOX是一种优异的腐蚀抑制剂，可与各种环境兼容。诸如氮和氧之类的杂环原子被证明是由Fukui功能支持的反应位点。此外，PAOX中的₁₈在键合行为中占有主导地位。值得注意的是，借助于平均降低的密度梯度（aRDG），可以实现抑制剂-水系统中水分子引起的弱相互作用。所有这些发现为在更现实的条件下解释抑制机制提供了新思路。

更新日期：2017-09-23

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