A detailed electronic-scale DFT modeling/MD simulation, electrochemical and surface morphological explorations of imidazolium-based ionic liquids as sustainable and non-toxic corrosion inhibitors for mild steel in 1 M HCl

被引：51

作者：

EL Hajjaji, F. ^{[1
]}

Ech-chihbi, E. ^{[1
]}

Salim, R. ^{[1
]}

Titi, A. ^{[2
]}

Messali, M. ^{[3
]}

El Ibrahimi, B. ^{[4
]}

Kaya, S. ^{[5
]}

Taleb, M. ^{[1
]}

机构：

[1] Univ Sidi Mohamed Ben Abdellah, Fac Sci, Engn Lab Organometall Mol Mat & Environm, Fes, Morocco

[2] Mohammed First Univ, Lab Appl & Environm Chem LCAE, Oujda, Morocco

[3] Taibah Univ, Fac Sci, Chem Dept, Al Madinah Al Mounawwara 30002, Saudi Arabia

[4] Univ Ibn Zohr, Fac Sci, Appl Chem Phys Team, POB 8106, Agadir, Morocco

[5] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkiye

来源：

MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS | 2023年 / 289卷

关键词：

ILs; Imidazolium; Corrosion inhibition; Electrochemical techniques; MD simulations; CARBON-STEEL; GREEN INHIBITORS; ACID CORROSION; DERIVATIVES; PERFORMANCE; BEHAVIOR; COPPER;

D O I：

10.1016/j.mseb.2022.116232

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Three new eco-friendly imidazolium-based ionic liquid derivatives with different chain lengths: [Eth-IM thorn , Br-], [Met-IM thorn , Br-] and [Prop-IM thorn , Br-] on mild steel in 1 M HCl was investigated. Electrochemical Impedance Spectroscopy, Potentiodynamic polarization techniques were used as experimental studies. Theoretical calcu-lations using DFT (Density Functional Theory) and molecular dynamics (MD) simulations were performed to demonstrate the reactivity behavior and the reactive sites of three molecules. The results revealed that these synthesized ionic liquids exhibited good corrosion inhibiting property >90 %. Electrochemical measurements showed that these organic compounds are mixed-type inhibitors. SEM and EDX examinations proved the for-mation of a protective layer of adsorbed inhibitors at the steel surface. The computational findings are in good agreement with inductive effects of methyl, Ethyl and Propyl functional groups.

引用

页数：16

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