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
  • [1] Gravimetric, electrochemical and quantum chemical studies of some pyridazine derivatives as corrosion inhibitors for mild steel in 1 M HCl solution
    Khadiri, A.
    Saddik, R.
    Bekkouche, K.
    Aouniti, A.
    Hammouti, B.
    Benchat, N.
    Bouachrine, M.
    Solmaz, R.
    [J]. JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS, 2016, 58 : 552 - 564
  • [2] Experimental, quantum chemical calculations and molecular dynamics (MD) simulation studies of methionine and valine as corrosion inhibitors on carbon steel in phase change materials (PCMs) solution
    Zhang, Zhe
    Li, Wenwu
    Zhang, Weipeng
    Huang, Xiaodong
    Ruan, Le
    Wu, Ling
    [J]. JOURNAL OF MOLECULAR LIQUIDS, 2018, 272 : 528 - 538
  • [3] Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1 M HCl
    Musa, Ahmed Y.
    Jalgham, Ramzi T. T.
    Mohamad, Abu Bakar
    [J]. CORROSION SCIENCE, 2012, 56 : 176 - 183
  • [4] Dendrimers: A new class of corrosion inhibitors for mild steel in 1 M HCl: Experimental and quantum chemical studies
    Verma, Chandrabhan
    Ebenso, Eno E.
    Vishal, Yeddu
    Quraishi, M. A.
    [J]. JOURNAL OF MOLECULAR LIQUIDS, 2016, 224 : 1282 - 1293
  • [5] Performance of a new pyrazole derivative in 1 M HCl on the corrosion of carbon steel: experimental, quantum chemical and molecular dynamics simulation studies
    Adlani, L.
    Benzbiria, N.
    Titi, A.
    Timoudan, N.
    Benhiba, F.
    Warad, I.
    Kaichouh, G.
    Touzani, R.
    Zarrok, H.
    Dikici, B.
    Oudda, H.
    Zarrouk, A.
    [J]. JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY, 2024, : 922 - 935
  • [6] Adsorption studies of isoxazole derivatives as corrosion inhibitors for mild steel in 1M HCl solution: DFT studies and molecular dynamics simulation
    Roua, Amal
    Hassani, Anouar Ameziane El
    Fitri, Asmae
    Benjelloun, Adil Touimi
    Benzakour, Mohammed
    Mcharfi, Mohammed
    Tanji, Karim
    [J]. JOURNAL OF MOLECULAR MODELING, 2024, 30 (06)
  • [7] Effect of substitution on corrosion inhibition properties of 2-(substituted phenyl) benzimidazole derivatives on mild steel in 1 M HCl solution: A combined experimental and theoretical approach
    Dutta, Alokdut
    Saha, Sourav Kr.
    Adhikari, Utpal
    Banerjee, Priyabrata
    Sukul, Dipankar
    [J]. CORROSION SCIENCE, 2017, 123 : 256 - 266
  • [8] Experimental Investigation and Quantum Chemical Calculations of Some (Chlorophenyl Isoxazol-5-yl) Methanol Derivatives as Inhibitors for Corrosion of Mild Steel in 1 M HCl Solution
    Sadeghzadeh, Rogayeh
    Ejlali, Ladan
    Es'haghi, Moosa
    Bashamavaz, Hadi
    Seyyedi, Kambiz
    [J]. CORROSION SCIENCE AND TECHNOLOGY-KOREA, 2019, 18 (05): : 155 - 167
  • [9] Physisorption and corrosion inhibition of mild steel in 1 M HCl using a new pyrazolic compound: Experimental data & quantum chemical calculations
    El Ouadi, Y.
    El Fal, M.
    Hafez, B.
    Manssouri, M.
    Ansari, A.
    Elmsellem, H.
    Ramli, Y.
    Bendaif, H.
    [J]. MATERIALS TODAY-PROCEEDINGS, 2020, 27 : 3010 - 3016
  • [10] Electrochemical and quantum chemical studies on phthalhydrazide as corrosion inhibitor for mild steel in 1 M HCl solution
    Musa, Ahmed Y.
    Mohamad, Abu Bakar
    Takriff, Mohd Sobri
    Jalgham, Ramzi T. T.
    [J]. RESEARCH ON CHEMICAL INTERMEDIATES, 2012, 38 (02) : 453 - 461
12345