期刊
CORROSION SCIENCE
卷 57, 期 -, 页码 254-259出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.corsci.2011.12.011
关键词
Iron; Modelling studies; Passive films
资金
- Brazilian agency CNPq
- Brazilian agency FAPERJ
- Brazilian agency Capes
Quantum mechanical calculations based on the Density Functional Theory under periodic boundary conditions were used to construct a model for the inhibition performance of imidazole on iron surface. It is shown that, at high coverage, imidazole molecules form C-C intermolecular bonds creating a protective film, which constitutes a hydrophobic medium and, consequently, prevents adsorption of water molecules. The establishment of intermolecular bonds leads to a stabilization of the adsorption energy and this cooperative effect is the thermodynamic explanation for the film formation. These results also point out to the limitation of previous studies based on properties of isolated inhibitor molecules. (C) 2011 Elsevier Ltd. All rights reserved.
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