1,2,3-Benzotriazole derivatives adsorption on Cu(1 1 1) surface: A DFT study
No hay miniatura disponible
Archivos
Fecha
2017-12
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
Elsevier B.V.
Nombre de Curso
Licencia CC
CC BY-NC-ND 4.0 DEED
Licencia CC
https://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
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. © 2017
Notas
Indexación: Scopus
Palabras clave
Adsorption; Benzotriazole, Copper; Corrosion, DFT, Dibenzyl disulfide
Citación
Chemical Physics Letters Volume 689, Pages 128 - 1341 December 2017
DOI
10.1016/j.cplett.2017.09.067