Formation and structure of inhibitive molecular film of imidazole on iron surface

被引：100

作者：

Kokalj, Anton ^{[1
]}

机构：

[1] Jozef Stefan Inst, Dept Phys & Organ Chem, SI-1000 Ljubljana, Slovenia

来源：

CORROSION SCIENCE | 2013年 / 68卷

关键词：

Iron; Polymer; Modelling studies; Passive films; ELASTIC BAND METHOD; CORROSION-INHIBITORS; ELECTRONIC-STRUCTURE; CU(111); PERFORMANCE; ADSORPTION; POINTS; ATOMS; BTAOH; DFT;

D O I：

10.1016/j.corsci.2012.11.015

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Adsorption of imidazole on clean Fe(100) was addressed by DFT calculations. It is shown that even though the imidazole in protonated form binds stronger to the surface than the neutral form, it is prone to deprotonation (dehydrogenation) resulting in neutral form, which further dehydrogenates due to the breaking of the C2-H bond. Thermodynamically the stablest identified structures thus consist of strongly bound and densely packed C2 dehydrogenated imidazole molecules, which may act as a thin protective film. On the other hand, the polymerization of imidazole molecules upon adsorption has been found improbable. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：195 / 203

页数：9

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