Citation: SHI Hong, XU Bin, ZHU Hong-Jun. Electrochemical and Theoretical Studies of 1-Alkyl-2-substituted Benzimidazoles as Corrosion Inhibitors for Carbon Steel Surface in HCl Medium[J]. Chinese Journal of Structural Chemistry, ;2016, 35(12): 1829-1839. doi: 10.14102/j.cnki.0254-5861.2011-1099 shu

Electrochemical and Theoretical Studies of 1-Alkyl-2-substituted Benzimidazoles as Corrosion Inhibitors for Carbon Steel Surface in HCl Medium

SHI Hong ^a,*,, ,
XU Bin ^b ,
ZHU Hong-Jun ^b

a.
School of Electrical and Mechanical Engineering, Jiangsu Vocational College of Information Technology, Wuxi 214153, China
b.
School of Chemistry and Molecular Engineering, Nanjing Tech University, Nanjing 211800, China

Corresponding author: SHI Hong, shishi722@sina.com
Received Date: 25 December 2015
Accepted Date: 8 September 2016

Fund Project: Natural Science Foundation of Jiangsu Province BK20150123

Figures(4)

The inhibition efficiencies of newly synthesized four 1-alkyl-2-substituted benzimidazole compounds (a~d) have been studied for the corrosion of carbon steel in 1.0 M HCl by using potentiodynamic polarization measurement. The four inhibitors act as mixed-type inhibitors, which mainly inhibit cathodes. The inhibition efficiency of these compounds enhanced when the concentration of the inhibitors increased. A theoretical study of the corrosion inhibition efficiency of these compounds was carried out by using the B3LYP level with the 6-31+G^* basis set. Considering the solvent effect, the IEFPCM model was selected. Furthermore, the adsorption energies of the inhibitors with the iron (001) surface were studied by using molecular dynamic (MD) simulations. The theoretical results show that these inhibitors all exhibit several adsorption active-centers. Meanwhile, the MD simulations indicate that the adsorption occurs mostly through benzene ring and the lone pair electrons of the nitro atoms. These results demonstrated that the theoretical studies and MD simulations are reliable and promising methods for analyzing the inhibition efficiency of organic inhibitors.
- benzimidazole,
- electrochemical techniques,
- inhibitor,
- DFT,
- molecular dynamic
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