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

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, Carlos A. Escobar, Fernanda Ocayo, Frederik Tielens, Juan C. Santos

Exact Sciences School

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

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(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 language	English
Pages (from-to)	128-134
Number of pages	7
Journal	Chemical Physics Letters
Volume	689
DOIs	https://doi.org/10.1016/j.cplett.2017.09.067
Publication status	Published - 1 Dec 2017

Keywords

Adsorption
Benzotriazole
Copper
Corrosion
DFT
Dibenzyl disulfide

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2017.09.067

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@article{48068c613cc7449b8896431b055d8462,

title = "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(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.",

keywords = "Adsorption, Benzotriazole, Copper, Corrosion, DFT, Dibenzyl disulfide",

author = "Mario Saavedra-Torres and Escobar, {Carlos A.} and Fernanda Ocayo and Frederik Tielens and Santos, {Juan C.}",

note = "Funding Information: The authors acknowledge the financial support from FONDECYT through the Grant number 1120785 and to Universidad Andres Bello Grant DI-1322-16/R . M.S.-T. thanks to CONICYT for a Ph.D. scholarship. F.T. is grateful to FONDECYT and Universidad Andr{\'e}s Bello for several appointments as Invited Professor. J.C.S. thanks to LABoratory of EXcellence Program: LABEX Matisse for funding a research stay at Laboratoire de Chimie de la Mati{\`e}re Condens{\'e}e de Paris of the UPMC.",

year = "2017",

month = dec,

day = "1",

doi = "10.1016/j.cplett.2017.09.067",

language = "English",

volume = "689",

pages = "128--134",

journal = "Chemical Physics Letters",

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publisher = "Elsevier",

}

TY - JOUR

T1 - 1,2,3-Benzotriazole derivatives adsorption on Cu(1 1 1) surface

T2 - A DFT study

AU - Saavedra-Torres, Mario

AU - Escobar, Carlos A.

AU - Ocayo, Fernanda

AU - Tielens, Frederik

AU - Santos, Juan C.

N1 - Funding Information: The authors acknowledge the financial support from FONDECYT through the Grant number 1120785 and to Universidad Andres Bello Grant DI-1322-16/R . M.S.-T. thanks to CONICYT for a Ph.D. scholarship. F.T. is grateful to FONDECYT and Universidad Andrés Bello for several appointments as Invited Professor. J.C.S. thanks to LABoratory of EXcellence Program: LABEX Matisse for funding a research stay at Laboratoire de Chimie de la Matière Condensée de Paris of the UPMC.

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

AN - SCOPUS:85031506843

VL - 689

SP - 128

EP - 134

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

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

Abstract

Keywords

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