Abstract
In the context of copper corrosion passivation, the adsorption of benzotriazole (BTAH) and its derivatives: 5-Methyl, 5-Amine, 1-Amine, 1-Methyl on a Cu(1 1 1) surface was investigated using periodic density functional (DFT) calculations. The results were contrasted with experimental ASTM protocols. Adsorption of BTAH and radical (BTA●) forms, as well as solvent effect were evaluated. The Cu-N interaction provides stable complexes with adsorption over top sites. Radical forms yielded more stable complex. Their adsorption energies correlate with the substituent position and electronic features. And finally, a strong interaction was obtained when the charge transfer goes from surface to adsorbate.
Original language | English |
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Pages (from-to) | 128-134 |
Number of pages | 7 |
Journal | Chemical Physics Letters |
Volume | 689 |
DOIs | |
Publication status | Published - 1 Dec 2017 |
Keywords
- Adsorption
- Benzotriazole
- Copper
- Corrosion
- DFT
- Dibenzyl disulfide
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry