Resumen
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.
Idioma original | Inglés |
---|---|
Páginas (desde-hasta) | 128-134 |
Número de páginas | 7 |
Publicación | Chemical Physics Letters |
Volumen | 689 |
DOI | |
Estado | Publicada - 1 dic. 2017 |
Áreas temáticas de ASJC Scopus
- Física y astronomía (todo)
- Química física y teórica