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 | English |
|---|---|
| Páginas | 128-134 |
| Número de páginas | 7 |
| Publicación | Chemical Physics Letters |
| Volumen | 689 |
| DOI | |
| Estado | Published - 1 dic 2017 |
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Keywords
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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1,2,3-Benzotriazole derivatives adsorption on Cu(1 1 1) surface : A DFT study. / Saavedra-Torres, Mario; Escobar, Carlos A.; Ocayo, Fernanda; Tielens, Frederik; Santos, Juan C.
En: Chemical Physics Letters, Vol. 689, 01.12.2017, p. 128-134.Resultado de la investigación: Contribución a la publicación › Article
TY - JOUR
T1 - 1,2,3-Benzotriazole derivatives adsorption on Cu(1 1 1) surface
T2 - Chemical Physics Letters
AU - Saavedra-Torres,Mario
AU - Escobar,Carlos A.
AU - Ocayo,Fernanda
AU - Tielens,Frederik
AU - Santos,Juan C.
PY - 2017/12/1
Y1 - 2017/12/1
N2 - 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.
AB - 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.
KW - Adsorption
KW - Benzotriazole
KW - Copper
KW - Corrosion
KW - DFT
KW - Dibenzyl disulfide
UR - http://www.scopus.com/inward/record.url?scp=85031506843&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2017.09.067
DO - 10.1016/j.cplett.2017.09.067
M3 - Article
VL - 689
SP - 128
EP - 134
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -