화학공학소재연구정보센터
홈 로그인 로그아웃 연락처 사이트맵
Journal of Industrial and Engineering Chemistry, Vol.21, 1328-1339, January, 2015
DOI10.1016/j.jiec.2014.05.049  Export Citation
Theoretical prediction and electrochemical evaluation of vinylimidazole and allylimidazole as corrosion inhibitors for mild steel in 1M HCl
I.B. Obot†, S.A. Umoren, Z.M. Gasem, Rami Suleiman, and Bassam El Ali1
  • Centre of Research Excellence in Corrosion, Research Institute, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia
  • 1Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia
E-mail:
Corrosion inhibition potentials of two imidazole derivatives namely, vinylimidazole (VI) and allylimidazole (AI) for carbon steel in 1M HCl at 25 °C were predicted theoretically using quantum chemical calculations and molecular dynamics (MD) simulations. DFT calculations indicated that VI is more reactive towards steel surface than AI. Equilibruim adsorption behaviour of VI and AI molecules on Fe2O3 (010) surface was investigated using molecular dynamics (MD) simulations. The equilibrium adsorption energy followed the order: VI > AI. Theoretical conclusions were subsequently validated experimentally using potentiodynamic polarization, linear polarization resistance, electrochemical impedance spectroscopy, and surface analytical techniques (SEM and AFM).
Keywords:Mild steel;DFT;Vinylimidazole;Allylimidazole;Molecular dynamics simulations
  1. Obot IB, Obi-Egbedi NO, Mater. Chem. Phys., 122(2-3), 325 (2010)
  2. Obot IB, Obi-Egbedi NO, Umoren SA, Corrosion Sci., 51, 1868 (2009)
  3. Obot IB, Obi-Egbedi NO, Corrosion Sci., 52, 198 (2010)
  4. Kabanda MM, Murulana LC, Ozcan M, Karadag F, Dehri I, Obot IB, Ebenso EE, Int. J. Electrochem. Sci., 7, 5035 (2012)
  5. Obot IB, Obi-Egbedi NO, Curr. Appl. Phys., 11(3), 382 (2011)
  6. Li X, Deng S, Fu H, Corrosion Sci., 51, 3241 (2011)
  7. Bouklah M, Attayibat A, Kertit S, Ramdani A, Hammouti B, Appl. Surf. Sci., 242(3-4), 399 (2005)
  8. Kissi M, Bouklah M, Hammouti B, Benkaddour M, Appl. Surf. Sci., 252, 4190 (2005)
  9. Kabanda MM, Ebenso EE, Int. J. Electrochem. Sci., 7, 8713 (2012)
  10. Ebenso EE, Kabanda MM, Murulana LC, Singh AK, Shukla SK, Ind. Eng. Chem. Res., 51(39), 12940 (2012)
  11. Kabanda MM, Obot IB, Ebenso EE, Int. J. Electrochem. Sci., 8, 10839 (2013)
  12. Obot IB, Ebenso EE, Obi-Egbedi NO, Afolabi AS, Gasem ZM, Res. Chem. Intermed., 38, 1761 (2012)
  13. Zhang Z, Chen S, Li Y, Li S, Wang L, Corrosion Sci., 51, 291 (2009)
  14. Otmacic H, Stupnisek-Lisac E, Electrochim. Acta, 51, 985 (2003)
  15. Stupnisek-Lisac E, Gazivoda A, Madzarac M, Electrochim. Acta, 47(26), 4189 (2002)
  16. Curkovic HO, Stupnisek-Lisaca E, Takenouti H, Corrosion Sci., 52, 398 (2010)
  17. Larabi L, Benali O, Mekelleche SM, Harek Y, Appl. Surf. Sci., 253(3), 1371 (2006)
  18. Benali O, Larabi L, Harek Y, J. Saudi Chem. Soc., 14, 231 (2010)
  19. Benali O, Larabi L, Traisnel M, Gengembre L, Harek Y, Appl. Surf. Sci., 253(14), 6130 (2007)
  20. Kovacevic N, Kokalj A, Corrosion Sci., 53, 909 (2011)
  21. Kovacevic N, Kokalj A, J. Phys. Chem. C, 115, 24189 (2011)
  22. Mendes JO, da Silva EC, Rocha AB, Corrosion Sci., 57, 254 (2012)
  23. Ben Hmamou D, Salghi R, Zarrouk A, Aouad MR, Benali O, Zarrok H, Messali M, Hammouti B, Kabanda MM, Bouachrine M, Ebenso EE, Ind. Eng. Chem. Res., 52(40), 14315 (2013)
  24. Zhang J, Qiao G, Hu S, Yan Y, Ren Z, Yu L, Corrosion Sci., 56, 176 (2011)
  25. Oguike RS, Kolo AM, Shibdawa AM, Gyenna HA, ISRN Phys. Chem., doi:http://dx.doi.org/10.1155/2013 /175910. (2013)
  26. John S, Joy J, Prajila M, Joseph A, Mater. Corros., 62, 1031 (2011)
  27. Obot IB, Ebenso EE, Kabanda MM, J. Environ. Chem. Eng., 1, 431 (2013)
  28. Zhang J, Niu F, Li C, Du M, J. Surfact. Deterg., doi:http://dx.doi.org/10.1007/s11743-013-1515-8. (2014)
  29. Khaled KF, Amin MA, Corrosion Sci., 51, 2098 (2009)
  30. Satyanarayana MGV, Himabindu V, Kalpana Y, Kumar MR, Kumar K, J. Mol. Struct., 912, 113 (2009)
  31. Materials Studio, Revision 6.0, Accelrys Inc., San Diego, USA, 2011.
  32. Musa AY, Jalgham RTT, Mohamad AB, Corrosion Sci., 56, 176 (2012)
  33. John S, Kuruvilla M, Joseph A, RSC Adv., 3, 8929 (2013)
  34. Khaled KF, J. Appl. Electrochem., 41(4), 423 (2011)
  35. Khaled KF, J. Chim. Acta., 1, 66 (2012)
  36. Obi-Egbedi NO, Obot IB, El-Khaiary MI, J. Mol. Struct., 1002, 86 (2011)
  37. Ebenso EE, Kabanda MM, Arslan T, Saracoglu M, Kandemirli F, Murulana LC, Singh AK, Shukla SK, Hammouti B, Khaled KF, Quraishi MA, Obot IB, Eddy NO, Int. J. Electrochem. Sci., 7, 5643 (2012)
  38. Kabanda MM, Murulana LC, Ozcan M, Karadag F, Dehri I, Obot IB, Ebenso EE, Int. J. Electrochem. Sci., 7, 5035 (2012)
  39. Obi-Egbedi NO, Obot IB, El-Khaiary MI, Umoren SA, Ebenso EE, Int. J. Electrochem. Sci., 7, 5649 (2012)
  40. Obot IB, Obi-Egbedi NO, Eseola AO, Ind. Eng. Chem. Res., 50(4), 2098 (2011)
  41. Aytac A, Bilgic S, Gece G, Ancin N, Oztas SG, Mater. Corros., 63(8), 729 (2012)
  42. Pearson RG, J. Chem. Educ., 64, 561 (1987)
  43. Awad MK, Mustafa MR, Abo Elnga MM, J. Mol. Struct., 959, 66 (2010)
  44. Parr RG, Von Szentpaly L, Liu SB, J. Am. Chem. Soc., 121(9), 1922 (1999)
  45. Tang YM, Chen Y, Yang WZ, Liu Y, Yin XS, Wang JT, J. Appl. Electrochem., 38(11), 1553 (2008)
  46. Fukui K, Science, 218, 747 (1982)
  47. Tang Y, Yang X, Yang W, Chen Y, Wan R, Corrosion Sci., 52, 242 (2010)
  48. Xia S, Qiu M, Yu L, Liu F, Zhao H, Corrosion Sci., 50, 2021 (2008)
  49. Tang Y, Yao L, Kong C, Yang W, Chen Y, Corrosion Sci., 53, 2046 (2011)
  50. Feng LJ, Yang HY, Wang FH, Electrochim. Acta, 58, 427 (2011)
  51. Khaled KF, J. Chim. Acta, 1, 59 (2012)
  52. Yadav DK, Chauhan DS, Ahamad I, Quraishi MA, RSC Adv., 3, 632 (2013)
  53. Umoren SA, Gasem ZM, Obot IB, Ind. Eng. Chem. Res., 52(42), 14855 (2013)
  54. Oguzie EE, Ogukwe CE, Ogbulie JN, Nwanebu FC, Adindu CB, Udeze IO, Oguzie KL, Eze FC, J. Mater. Sci., 47(8), 3592 (2012)
  55. Li X, Deng S, Fu H, Mu G, Corrosion Sci., 51, 620 (2009)
  56. Hegazy MA, Corrosion Sci., 51, 2610 (2009)
  57. Stern M, Geary AL, J. Electrochem. Soc., 104, 56 (1957)
  58. Khaled KF, Al-Qahtani MM, Mater. Chem. Phys., 113(1), 150 (2009)
  59. Bataillon C, Brunet S, Electrochim. Acta, 39(3), 455 (1994)
  60. Kumar S, Sharma D, Yadav P, Yadav M, Ind. Eng. Chem. Res., 52(39), 14019 (2013)
  61. Ghasemi O, Danaee I, Rashed GR, Avei MR, Maddahy MH, J. Cent. South Univ., 20, 301 (2013)
  62. Yadav DK, Quraishi MA, Ind. Eng. Chem. Res., 51(46), 14966 (2012)
  63. Edison TJ, Sethuraman MG, ISRN Electrochem., doi:http://dx.doi.org/10.1155/2013/256086. (2013)
  64. Satapathy AK, Gunasekaran G, Sahoo SC, Amit K, Rodrigues PV, Corrosion Sci., 51, 2848 (2009)
  65. Alvarez-Bustamante R, Negron-Silva G, Abreu-Quijano M, Herrera-Hernandez H, Romero-Romo M, Cuan A, Palomar-Pardave M, Electrochim. Acta, 54(23), 5393 (2009)
  66. Outirite M, Lagrenee M, Lebrini M, Traisnel M, Jama C, Vezin H, Bentiss F, Electrochim. Acta, 55(5), 1670 (2010)
  67. Negm NA, Lkholy YM, Zahran MK, Tawfik SM, Corrosion Sci., 52, 3523 (2010)
  68. Ali SA, Saeed MT, Rahman SU, Corrosion Sci., 45, 253 (2003)
  69. Villamil RFV, Corio P, Rubim JC, Agostinho SML, J. Electroanal. Chem., 472(2), 112 (1999)
  70. Oguzie EE, Li Y, Wang FH, J. Colloid Interface Sci., 310(1), 90 (2007)
  71. Quraishi MA, Singh A, Singh VK, Yadav DK, Singh AK, Mater. Chem. Phys., 122(1), 114 (2010)