Trifunctional epoxy polymer as corrosion inhibition material for carbon steel in 1.0 M HCl: MD simulations, DFT and complexation computations

被引：184
作者：
Hsissou, Rachid [1 ,2 ]
Benhiba, Fouad [3 ]
Abbout, Said [4 ]
Dagdag, Omar [4 ]
Benkhaya, Said [1 ]
Berisha, Avni [5 ]
Erramli, Hamid [4 ]
Elharfi, Ahmed [1 ]
机构：
[1] Ibn Tofail Univ, Fac Sci, Dept Chem, Lab Agr Resources Polymers & Proc Engn,Team Polym, BP 142, Kenitra 14000, Morocco
[2] Univ Moulay Ismail, ENSAM, Team Innovat Mat & Mech Mfg Proc, BP 15290, Al Mansour, Meknes, Morocco
[3] Ibn Tofail Univ, Fac Sci, Dept Chem, Lab Separat Proc, BP 142, Kenitra 14000, Morocco
[4] Ibn Tofail Univ, Fac Sci, Dept Chem, Lab Mat Electrochem & Environm,Team Corros,Protec, BP 142, Kenitra 14000, Morocco
[5] Univ Prishtina, Fac Nat & Math Sci, Dept Chem, Prishtina 10000, Kosovo
来源：
INORGANIC CHEMISTRY COMMUNICATIONS | 2020年 / 115卷
关键词：
Polymer; TGETBAE; Inhibition; DFT; MD simulations; MOLECULAR-DYNAMICS SIMULATION; MILD-STEEL; ACID; DERIVATIVES; PERFORMANCE; BEHAVIOR; 8-HYDROXYQUINOLINE; EFFICIENCY; PHOSPHATE; ALUMINUM;
D O I：
10.1016/j.inoche.2020.107858
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Performance of trifunctional epoxy polymer namely triglycidyl ether tribisphenol A of ethylene (TGETBAE) as corrosion inhibition for carbon steel in 1.0 M HCl solution was evaluated using experimental (weight loss (WL), electrochemical impedance spectroscopy (EIS), UV-Visible spectroscopy and scanning electron microscope (SEM)) and computational (molecular dynamics (MD) simulations, density functional theory (DFT) and complexation calculations) approaches. The applied techniques (WL and EIS) reveal that the inhibition efficiencies of 10(-3) M of TGETBAE reach a maximum of 87.7% and 93% at 298 K, respectively. TGETBAE inhibited the metal corrosion through adsorption mechanism that can be explained using the Langmuir adsorption isotherm. The theoretical studies are in good agreement with experimental results.
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页数：11
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