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

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


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 languageEnglish
Pages (from-to)128-134
Number of pages7
JournalChemical Physics Letters
Publication statusPublished - 1 Dec 2017


  • Adsorption
  • Benzotriazole
  • Copper
  • Corrosion
  • DFT
  • Dibenzyl disulfide

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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