1,2,3-Benzotriazole derivatives adsorption on Cu(1 1 1) surface: A DFT study

Mario Saavedra-Torres, Carlos A. Escobar, Fernanda Ocayo, Frederik Tielens, Juan C. Santos

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

5 Citas (Scopus)

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 originalInglés
Páginas (desde-hasta)128-134
Número de páginas7
PublicaciónChemical Physics Letters
Volumen689
DOI
EstadoPublicada - 1 dic 2017

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)
  • Química física y teórica

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