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

作     者：施红 徐斌 朱红军 

作者机构：School of Electrical and Mechanical EngineeringJiangsu Vocational College of Information Technology School of Chemistry and Molecular EngineeringNanjing Tech University 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2016年第35卷第12期

页      面：1829-1839页

核心收录：

学科分类：080503[工学-材料加工工程] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：supported by the Natural Science Foundation of Jiangsu Province(BK20150123) 

主　　题：benzimidazole electrochemical techniques inhibitor DFT molecular dynamic 

摘      要：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 B3 LYP 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.