Enhanced corrosion resistance of mild steel in 1 M HCl solution by trace amount of 2-phenyl-benzothiazole derivatives: Experimental, quantum chemical calculations and molecular dynamics (MD) simulation studies

被引：319
作者：
Salarvand, Zohreh [1 ]
Amirnasr, Mehdi [1 ]
Talebian, Milad [2 ]
Raeissi, Keyvan [2 ]
Meghdadi, Soraia [1 ]
机构：
[1] Isfahan Univ Technol, Dept Chem, Esfahan 8415683111, Iran
[2] Isfahan Univ Technol, Dept Mat Engn, Esfahan 8415683111, Iran
来源：
CORROSION SCIENCE | 2017年 / 114卷
关键词：
Mild steel; Polarization; EIS; Weight loss; Modeling study; Acid inhibition; HYDROCHLORIC-ACID SOLUTION; SCHIFF-BASE MOLECULES; CARBON-STEEL; SULFURIC-ACID; THEORETICAL EVALUATION; STAINLESS-STEEL; BENZOTHIAZOLE DERIVATIVES; INHIBITION PROPERTIES; ADSORPTION; BENZIMIDAZOLE;
D O I：
10.1016/j.corsci.2016.11.002
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The inhibition performance of 2-(2'-hydroxylphenyl)benzothiazole, (1), 2-(2',5'-dihydroxyphenyl)benzothiazole, (2), and (4-benzothiazole-2-yl-phenyl)-dimethyl-amine, (3), has been investigated for mild steel in 1 M HCI. Notably, compound 3 shows 95% inhibition efficiency at 50 ppm (by weight) concentration. The adsorption of these compounds obeys the Langmuir adsorption isotherm with predominately chemisorption for 3 and comprehensive for 1 and 2. Quantum chemical calculations predicted an inhibition order of 3 > 2 > 1, is at odds with the experimental order due the structural effects. Molecular dynamic simulation revealed a nearly flat configuration for molecules on metal surface with negative binding energies in a sequence agreed by the experiments, 3 >1 >2. (C) 2016 Elsevier Ltd.All rights reserved.
引用
收藏
页码：133 / 145
页数：13
相关论文
共 45 条
  • [31] 4-phenyl-decahydro-1H-1,5-benzodiazepin-2-one as novel and effective corrosion inhibitor for carbon steel in 1 M HCl solution: A combined experimental and empirical studies
    Al Garadi, W.
    Jrajri, K.
    El Faydy, M.
    Benhiba, F.
    El Ghayati, L.
    Sebbar, N. K.
    Essassi, E. M.
    Warad, I.
    Guenbour, A.
    Bellaouchou, A.
    Jama, C.
    Alsalme, A.
    Zarrouk, A.
    [J]. JOURNAL OF THE INDIAN CHEMICAL SOCIETY, 2022, 99 (11)
  • [32] Experimental, Quantum Chemical and Molecular Dynamic Simulations Studies on the Corrosion Inhibition of C38 Steel in 1M HCl by Anethum graveolens Essential Oil
    Znini, Mohamed
    Ansari, Abdeslam
    Costa, Jean
    Senhaji, Omar
    Paolini, Julien
    Majidi, Lhou
    [J]. ANALYTICAL & BIOANALYTICAL ELECTROCHEMISTRY, 2019, 11 (10): : 1426 - 1451
  • [33] Unraveling the corrosion inhibition behavior of prinivil drug on mild steel in 1M HCl corrosive solution: insights from density functional theory, molecular dynamics, and experimental approaches
    Thakur, Abhinay
    Kumar, Ashish
    Dagdag, Omar
    Kim, Hansang
    Berisha, Avni
    Sharma, Deepak
    Om, Hari
    [J]. FRONTIERS IN CHEMISTRY, 2024, 12
  • [34] Introduction of newly synthesized Schiff base molecules as efficient corrosion inhibitors for mild steel in 1 M HCl medium: an experimental, density functional theory and molecular dynamics simulation study
    Saha, Sourav Kr.
    Banerjee, Priyabrata
    [J]. MATERIALS CHEMISTRY FRONTIERS, 2018, 2 (09) : 1674 - 1691
  • [35] Corrosion Inhibition Study of 5, 5-diphenylimidazolidine-2, 4-dione for Mild Steel Corrosion in 1 M HCl Solution: Experimental, Theoretical Computational and Monte Carlo Simulations Studies
    Nabah, Rajae
    Benhiba, Fouad
    Ramli, Youssef
    Ouakki, Moussa
    Cherkaoui, Mohammed
    Oudda, Hassan
    Touir, Rachid
    Warad, Ismail
    Zarrouk, Abdelkader
    [J]. ANALYTICAL & BIOANALYTICAL ELECTROCHEMISTRY, 2018, 10 (10): : 1375 - 1398
  • [36] Weight Loss, Electrochemical, Quantum Chemical Calculation, and Molecular Dynamics Simulation Studies on 2-(Benzylthio)-1,4,5-triphenyl-1H-imidazole as an Inhibitor for Carbon Steel Corrosion in Hydrochloric Acid
    Ben Hmamou, Dris
    Salghi, Rachid
    Zarrouk, Abdelkader
    Aouad, Mohamed Reda
    Benali, Omar
    Zarrok, Hassan
    Messali, Mousslim
    Hammouti, Belkheir
    Kabanda, Mwadham M.
    Bouachrine, Mohammed
    Ebenso, Eno E.
    [J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 2013, 52 (40) : 14315 - 14327
  • [37] Quantum chemical calculations, molecular dynamic (MD) simulations and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 2: Bis-azo dye derivatives
    Madkour, Loutfy H.
    Kaya, Savas
    Guo, Lei
    Kaya, Cemal
    [J]. JOURNAL OF MOLECULAR STRUCTURE, 2018, 1163 : 397 - 417
  • [38] Corrosion inhibition performance of 4-(prop-2-ynyl)- [1,4]-benzothiazin-3-one against mild steel in 1 M HCl solution: Experimental and theoretical studies
    Benhiba, F.
    Sebbar, N. K.
    Bourazmi, H.
    Belghiti, M. E.
    Hsissou, R.
    Hokelek, T.
    Bellaouchou, A.
    Guenbour, A.
    Warad, I.
    Oudda, H.
    Zarrouk, A.
    Essassi, E. M.
    [J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2021, 46 (51) : 25800 - 25818
  • [39] Synthesis and Corrosion Inhibition Studies of (E)-3-(2-(4-chloro-2-nitrophenyl)diazenyl)-1-nitrosonaphthalen-2-ol on Mild Steel dissolution in 0.5 M HCl Solution- Experimental, DFT and Monte Carlo Simulations
    Akinyele, Olawale Folorunso
    Adekunle, Abolanle Saheed
    Olayanju, Dare Samson
    Oyeneyin, Oluwatoba Emmanuel
    Durodola, Solomon Sunday
    Ojo, Nathanael Damilare
    Akinmuyisitan, Aanuoluwapo Alice
    Ajayeoba, Temitope Adekunle
    Olasunkanmi, Lukman Olawale
    [J]. JOURNAL OF MOLECULAR STRUCTURE, 2022, 1268
  • [40] Anti-corrosive properties of 4-amino-3,5-bis(disubstituted)-1,2,4-triazole derivatives on mild steel corrosion in 2 M H3PO4 solution: Experimental and theoretical studies
    Belghiti, M. E.
    Karzazi, Y.
    Dafali, A.
    Obot, I. B.
    Ebenso, E. E.
    Emran, K. M.
    Bahadur, I.
    Hammouti, B.
    Bentiss, F.
    [J]. JOURNAL OF MOLECULAR LIQUIDS, 2016, 216 : 874 - 886
12345