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http://hdl.handle.net/1942/33591
Title: | Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist? | Authors: | Kokalj, Anton Lozinsek, Matic Kapun, Barbara Taheri, Peyman NEUPANE, Shova LOSADA-PEREZ, Patricia XIE, Chenyang Stavber, Stojan Crespo, Daniel RENNER, Frank Mol, Arjan Milosev, Ingrid |
Issue Date: | 2021 | Publisher: | PERGAMON-ELSEVIER SCIENCE LTD | Source: | CORROSION SCIENCE, 179 (Art N° 108856) | Abstract: | The often used simplistic correlations between molecular electronic parameters and experimentally determined corrosion inhibition efficiencies are critically evaluated for a set of 24 heterocyclic organic compounds, tested as corrosion inhibitors for copper in 3 wt.% NaCl aqueous solution. Twelve different molecular electronic descriptors-such as ionization potential, electron affinity, HOMO-LUMO gap, dipole moment-are tested and it is shown that none of them displays any noticeable correlation with the inhibition efficiency. Our results, therefore, cast serious doubt on reported correlations between such parameters and inhibition efficiency, obtained for only a few inhibitors, which are abundant in the literature. We also discuss some pros and cons of inhibition efficiency as a metric for evaluating the performance of corrosion inhibitors, and introduce a new metric termed inhibition power that uses the universal logarithmic scale and dimensionless decibel (dB) units. | Notes: | Kokalj, A (corresponding author), Jozef Stefan Inst, Dept Phys & Organ Chem, Jamova 39, SI-1000 Ljubljana, Slovenia. tone.kokalj@ijs.si |
Other: | Kokalj, A (corresponding author), Jozef Stefan Inst, Dept Phys & Organ Chem, Jamova 39, SI-1000 Ljubljana, Slovenia. tone.kokalj@ijs.si | Keywords: | A. Copper;B. Modeling studies;B. Polarization;C. Interfaces;C. Neutral;inhibition | Document URI: | http://hdl.handle.net/1942/33591 | ISSN: | 0010-938X | e-ISSN: | 1879-0496 | DOI: | 10.1016/j.corsci.2020.108856 | ISI #: | WOS:000606775100001 | Rights: | 2020 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2022 |
Appears in Collections: | Research publications |
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1-s2.0-S0010938X20307745-main.pdf | Published version | 8.19 MB | Adobe PDF | View/Open |
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