5 years ago

Formation and Structure of Inhibitive Molecular Film of Oxadiazole on Iron Surface

Formation and Structure of Inhibitive Molecular Film of Oxadiazole on Iron Surface
Dongshuai Hou, Yiru Yan, Jinyang Jiang, Wei Sun, Qi Zheng, Fengjuan Wang, Shengping Wu
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.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b06378

DOI: 10.1021/acs.jpcc.7b06378

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