Adsorption and anticorrosive behavior of aromatic epoxy monomers on carbon steel corrosion in acidic solution: computational studies and sustained experimental studies

被引：55

作者：

Dagdag, Omar ^{[1
]}

Safi, Zaki ^{[2
]}

Erramli, Hamid ^{[3
]}

Cherkaoui, Omar ^{[4
]}

Wazzan, Nuha ^{[5
]}

Guo, Lei ^{[6
]}

Verma, Chandrabhan ^{[7
,8
]}

Ebenso, E. E. ^{[7
,8
]}

El Harfi, Ahmed ^{[1
]}

机构：

[1] Ibn Tofail Univ, Fac Sci, Dept Chem, LAPPE, BP 133, Kenitra 14000, Morocco

[2] Al Azhar Univ Gaza, Chem Dept, Fac Sci, POB 1277, Gaza, Palestine

[3] Ibn Tofail Univ, Fac Sci, Dept Chem, Lab Mat Electrochem & Environm, Kenitra, Morocco

[4] Higher Sch Text & Clothing Ind, Lab REMTEX, BP 7731, Casablanca, Morocco

[5] King Abdulaziz Univ, Chem Dept, Fac Sci, POB 42805, Jeddah 21589, Saudi Arabia

[6] Tongren Univ, Sch Mat & Chem Engn, Tongren 554300, Peoples R China

[7] North West Univ, Fac Nat & Agr Sci, Mat Sci Innovat & Modelling MaSIM Res Focus Area, Private Bag X2046, RA-2735 Mmabatho, South Africa

[8] North West Univ, Sch Chem & Phys Sci, Fac Nat & Agr Sci, Dept Chem, Private Bag X2046, Mmabatho 2735, South Africa

来源：

RSC ADVANCES | 2019年 / 9卷 / 26期

基金：

中国国家自然科学基金;

关键词：

1 M HCL; MOLECULAR-DYNAMICS SIMULATION; DENSITY-FUNCTIONAL THEORY; SCHIFF-BASE MOLECULES; MILD-STEEL; INHIBITION PERFORMANCE; STEREOCHEMICAL CONFORMATION; DERIVATIVES; GREEN; DFT;

D O I：

10.1039/c9ra01672d

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Herein, the synthesis, characterization and corrosion inhibition effectiveness of two aromatic epoxy monomers (AEMs) namely, 2-(oxiran-2-yl-methoxy)-N,N-bis(oxiran-2-yl-methyl)aniline (AEM1) and N,N-bis(oxiran-2-ylmethyl)-2-((oxiran-2-ylmethyl) thio)aniline (AEM2), in carbon steel corrosive dissolution in 1 M HCl solution is investigated using computational and experimental techniques. AEM1 and AEM2 were characterized using FT-IR, H-1 NMR and C-13 NMR spectroscopy techniques. Electrochemical results demonstrated that AEMs act as reasonably good corrosion inhibitors for carbon steel in 1 M HCl medium and their effectiveness followed the sequence: AEM2 (95.4%) > AEM1 (94.3%). A PDP study showed that AEMs act as mixed-type inhibitors with slight anodic predominance. Adsorption of the AEMs obeyed the Langmuir isotherm model. Interactions between AEMs and the metallic surface was further studied using DFT and MD simulations that give several computational parameters such as I, A, E-HOMO, E-LUMO, E, , , , sigma, , N and E-ads. The experimental and computational results were in good agreement and well complimented each other.

引用

页码：14782 / 14796

页数：15

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