Jump to main content
Jump to site search

Volume 180, 2015
Previous Article Next Article

Ab initio modeling of the bonding of benzotriazole corrosion inhibitor to reduced and oxidized copper surfaces

Author affiliations

Abstract

The bonding of benzotriazole—an outstanding corrosion inhibitor for copper—on reduced and oxidized copper surfaces is discussed on the basis of density functional theory (DFT) calculations. Calculations reveal that benzotriazole is able to bond with oxide-free and oxidized copper surfaces and on both of them it bonds significantly stronger to coordinatively unsaturated Cu sites. This suggests that benzotriazole is able to passivate the reactive under-coordinated surface sites that are plausible microscopic sites for corrosion attack. Benzotriazole can adsorb in a variety of different forms, yet it forms a strong molecule–surface bond only in deprotonated form. The bonding is even stronger when the deprotonated form is incorporated into organometallic adcomplexes. This is consistent with existing experimental evidence that benzotriazole inhibits corrosion by forming protective organometallic complexes. It is further shown that adsorption of benzotriazole considerably reduces the metal work function, which is a consequence of a large permanent molecular dipole and a properly oriented adsorption structure. It is argued that such a pronounced effect on the work function might be relevant for corrosion inhibition, because it should diminish the anodic corrosion reaction, which is consistent with existing experimental evidence that benzotriazole, although a mixed type inhibitor, predominantly affects the anodic reaction.

Back to tab navigation
Please wait while Download options loads

Publication details

The article was received on 11 Dec 2014, accepted on 02 Feb 2015, published on 02 Feb 2015 and first published online on 02 Feb 2015


Article type: Paper
DOI: 10.1039/C4FD00257A
Citation: Faraday Discuss., 2015,180, 415-438
  • Open access: Creative Commons BY license
  •   Request permissions

    Ab initio modeling of the bonding of benzotriazole corrosion inhibitor to reduced and oxidized copper surfaces

    A. Kokalj, Faraday Discuss., 2015, 180, 415
    DOI: 10.1039/C4FD00257A

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author