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

Kód výsledku v 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>

Nalezeny alternativní kódy

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

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2021

Kód důvěrnosti údajů

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

Název periodika

Corrosion Science

ISSN

0010-938X

e-ISSN

—

Svazek periodika

191

Číslo periodika v rámci svazku

October 2021

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

15

Strana od-do

109716

Kód UT WoS článku

000702768500003

EID výsledku v databázi Scopus

2-s2.0-85111851628