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

Resultado de la investigación: Contribución a la publicaciónArticle

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.

IdiomaEnglish
Páginas128-134
Número de páginas7
PublicaciónChemical Physics Letters
Volumen689
DOI
EstadoPublished - 1 dic 2017

Huella dactilar

Derivatives
Adsorption
adsorption
Amines
amines
Copper corrosion
Adsorbates
Passivation
passivity
Density functional theory
Charge transfer
corrosion
charge transfer
copper
benzotriazole
electronics
interactions
energy

Keywords

    ASJC Scopus subject areas

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

    Citar esto

    Saavedra-Torres, Mario ; Escobar, Carlos A. ; Ocayo, Fernanda ; Tielens, Frederik ; Santos, Juan C./ 1,2,3-Benzotriazole derivatives adsorption on Cu(1 1 1) surface : A DFT study. En: Chemical Physics Letters. 2017 ; Vol. 689. pp. 128-134
    @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.}",
    year = "2017",
    month = "12",
    day = "1",
    doi = "10.1016/j.cplett.2017.09.067",
    language = "English",
    volume = "689",
    pages = "128--134",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    publisher = "Elsevier",

    }

    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 publicaciónArticle

    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 -