Inhibition of steel corrosion with imidazolium-based compounds - Experimental and theoretical study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27710%2F21%3A10247697" target="_blank" >RIV/61989100:27710/21:10247697 - isvavai.cz</a>

Alternative codes found

RIV/61989100:27740/21:10247697 RIV/61989100:27640/21:10247697 RIV/61989100:27360/21:10247697

Result on the web

<a href="https://www.sciencedirect.com/science/article/abs/pii/S0010938X21004820?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/abs/pii/S0010938X21004820?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.corsci.2021.109716" target="_blank" >10.1016/j.corsci.2021.109716</a>

Result language

angličtina

Original language name

Inhibition of steel corrosion with imidazolium-based compounds - Experimental and theoretical study

Original language description

This work aims to investigate the corrosion inhibition of the mild steel in the 1 M HCl solution by 1-octyl-3-methylimidazolium hydrogen sulphate 1-butyl-3-methylimidazolium hydrogen sulphate, and 1-octyl-3-methylimidazolium chloride, using electrochemical, weight loss, and surface analysis methods as well as the full quantummechanical treatment. Polarization measurements prove that studied compounds are mixed-type inhibitors with a predominantly anodic reaction. The inhibition efficiency obtained from the polarization curves is about 80-92% for all of the 1-octyl-3-methylimidazolium salts with a concentration higher than 0.005 mol/l, while it is much lower for 1-butyl-3-methylimidazolium hydrogen sulphate. The values measured in the weight loss experiments (after seven days) are to some extent higher (reaching up to 98% efficiency). Furthermore, we have shown that the influence of the alkyl chain length on the inhibition efficiency is much larger than that of the anion type. Furthermore, we obtain a realistic model of a single molecule on iron surface Fe(110) by applying the Density Functional Theory calculations. We use the state-of-the-art computational approach, including the meta-GGA strongly-constrained and appropriately normed semilocal density functional to model the electronic structure properties of both free and bounded-to-surface molecules of 1-butyl-, 1-hexyl-, and 1-octyl-3-methylimizadolium bromide, chloride, and hydrogen sulphate. From the calculations we extract, the HOMO/LUMO gap, hardness, electronegativity, and charge transfer of electrons from/to molecules-in-question. It supports the experimental findings and explains the influence of the alkyl chain length and the functional group on the inhibition process.

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2021

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Corrosion Science

ISSN

0010-938X

e-ISSN

—

Volume of the periodical

191

Issue of the periodical within the volume

October 2021

Country of publishing house

GB - UNITED KINGDOM

Number of pages

15

Pages from-to

109716

UT code for WoS article

000702768500003

EID of the result in the Scopus database

2-s2.0-85111851628