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

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(111) 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.
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Submitted on : Monday, October 30, 2017 - 3:11:31 PM
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Mario Saavedra-Torres, Carlos Escobar, Fernanda Ocayo, Frederik Tielens, Juan Santos. 1,2,3-Benzotriazole derivatives adsorption on Cu(1 1 1) surface: A DFT study. Chemical Physics Letters, Elsevier, 2017, 689, pp.128-134. ⟨10.1016/j.cplett.2017.09.067⟩. ⟨hal-01626243⟩



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