Study on Synergistic Mechanism of Inhibitor Mixture Based on Electron Transfer Behavior.
Mixing is an important method to improve the performance of surfactants due to their synergistic effect. The changes in bonding interaction and adsorption structure of IM and OP molecules before and after co-adsorbed on Fe(001) surface is calculated by DFTB+ method. It is found that mixture enable the inhibitor molecules with higher EHOMOdonate more electrons while the inhibitor molecules with lower ELUMOaccept more electrons, which strengthens the bonding interaction of both inhibitor agent and inhibitor additive with metal surface. Meanwhile, water molecules in the compact layer of double electric layer are repulsed and the charge transfer resistance during the corrosion process increases. Accordingly, the correlation between the frontier orbital (EHOMOand ELUMOof inhibitor molecules and the Fermi level of metal) and inhibition efficiency is determined. Finally, we propose a frontier orbital matching principle for the synergistic effect of inhibitors, which is verified by electrochemical experiments. This frontier orbital matching principle provides an effective quantum chemistry calculation method for the optimal selection of inhibitor mixture.
Department of Materials Science and Engineering, Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Changping District, Fuxue Road 18, Beijing 102249, P. R. China.
Peng
P
Han
Department of Materials Science and Engineering, Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Changping District, Fuxue Road 18, Beijing 102249, P. R. China.
Yang
Y
He
Department of Materials Science and Engineering, Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Changping District, Fuxue Road 18, Beijing 102249, P. R. China.
Changfeng
C
Chen
Department of Materials Science and Engineering, Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Changping District, Fuxue Road 18, Beijing 102249, P. R. China.
Haobo
H
Yu
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, China.
Feng
F
Liu
School of Mechanical and Chemical Engineering, the University of Western Australia, Crawley, WA 6009, Australia.
Hong
H
Yang
College of Science, China University of Petroleum (Beijing), Changping District, Fuxue Road 18, Beijing 102249, P. R. China.
Yue
Y
Ma
Department of Materials Science and Engineering, Beijing Key Laboratory of Failure, Corrosion and Protection of Oil/gas Facilities, China University of Petroleum (Beijing), Changping District, Fuxue Road 18, Beijing 102249, P. R. China.
Yanjun
Y
Zheng
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