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

Mario Saavedra-Torres; Carlos Escobar; Fernanda Ocayo; Frederik Tielens; Juan Santos

doi:10.1016/j.cplett.2017.09.067

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

Mario Saavedra-Torres ¹ Carlos Escobar ¹ Fernanda Ocayo ¹ Frederik Tielens ² Juan Santos ¹

1 Departamento de Ciencias Químicas

2 SMiLES - Spectroscopie, Modélisation, Interfaces pour L'Environnement et la Santé

LCMCP - Laboratoire de Chimie de la Matière Condensée de Paris

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.

Keywords : DFT Corrosion Dibenzyl Disulfide Benzotriazole Adsorption Copper

Type de document :

Article dans une revue

Chemical Physics Letters, Elsevier, 2017, 689, pp.128-134. 〈10.1016/j.cplett.2017.09.067〉

Domaine :

Chimie / Chimie théorique et/ou physique

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