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：307
|
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 49 条
  • [31] 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
    MATERIALS CHEMISTRY FRONTIERS, 2018, 2 (09) : 1674 - 1691
  • [32] 1-(4-Nitrophenylo-imino)-1-(phenylhydrazono)-propan-2-one as corrosion inhibitor for mild steel in 1 M HCl solution: Weight loss, electrochemical, thermodynamic and quantum chemical studies
    Hamani, Hanane
    Douadi, Tahar
    Daoud, Djamel
    Al-Noaimi, Mousa
    Rikkouh, Rahma Amina
    Chafaa, Salah
    JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 2017, 801 : 425 - 438
  • [33] Corrosion inhibition performance of newly synthesized 5-alkoxymethyl-8-hydroxyquinoline derivatives for carbon steel in 1 M HCl solution: experimental, DFT and Monte Carlo simulation studies
    El Faydy, M.
    Touir, R.
    Touhami, M. Ebn
    Zarrouk, A.
    Jama, C.
    Lakhrissi, B.
    Olasunkanmi, L. O.
    Ebenso, E. E.
    Bentiss, F.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (30) : 20167 - 20187
  • [34] Glycyrrhiza glabra leaves extract as a green corrosion inhibitor for mild steel in 1 M hydrochloric acid solution: Experimental, molecular dynamics, Monte Carlo and quantum mechanics study
    Alibakhshi, Eiman
    Ramezanzadeh, Mohammad
    Bahlakeh, Ghasem
    Ramezanzadeh, Bahram
    Mandavian, Moharninad
    Motamedi, Milad
    JOURNAL OF MOLECULAR LIQUIDS, 2018, 255 : 185 - 198
  • [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
    ANALYTICAL & BIOANALYTICAL ELECTROCHEMISTRY, 2018, 10 (10): : 1375 - 1398
  • [36] 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
    JOURNAL OF MOLECULAR STRUCTURE, 2018, 1163 : 397 - 417
  • [37] 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.
    JOURNAL OF THE INDIAN CHEMICAL SOCIETY, 2022, 99 (11)
  • [38] Molecular dynamic simulation and experimental investigation on the synergistic mechanism and synergistic effect of (1Z) N [2 (methylthio) phenyl] 2oxopropanehydrazonoyl chloride (S1) corrosion inhibitor on mild steel in acid medium1M HCl
    Ziouani, Abdelkader
    Atia, Salem
    Hamani, Hanane
    Douadi, Tahar
    Al-Noaimi, Mousa
    Gherraf, Noureddine
    JOURNAL OF THE INDIAN CHEMICAL SOCIETY, 2023, 100 (01)
  • [39] Non-toxic bisacodyl as an effective corrosion inhibitor for mild steel in 1 M HCl: Thermodynamic, electrochemical, SEM, EDX, AFM, FT-IR, DFT and molecular dynamics simulation studies
    Vengatesh, G.
    Sundaravadivelu, M.
    JOURNAL OF MOLECULAR LIQUIDS, 2019, 287
  • [40] Development of 1-phenyl-3-(4-(pyridin-4-ylmethyl)phenyl)urea derivatives as robust corrosion inhibitors for mild steel in 1 M HCl environment: Insight from ,molecular, experimental, and microscopic-scale modelling approaches
    Ramachandran, Arumugam
    Anitha, Panneerselvam
    Gnanavel, Sadhasivam
    Angaiah, Subramania
    JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 2024, 12 (01):
12345