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Study on Synergistic Mechanism of Inhibitor Mixture Based on Electron Transfer Behavior

View Article: PubMed Central - PubMed

ABSTRACT

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 EHOMO donate more electrons while the inhibitor molecules with lower ELUMO accept 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 (EHOMO and ELUMO of 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.

No MeSH data available.


PDOS of benzene ring (a) and O atoms (b) of OP molecule before and after mixing with IM molecule, and the PDOS of the imidazoline ring (c) and the benzene ring (d) of IM molecule before and after mixing with OP molecule.
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f4: PDOS of benzene ring (a) and O atoms (b) of OP molecule before and after mixing with IM molecule, and the PDOS of the imidazoline ring (c) and the benzene ring (d) of IM molecule before and after mixing with OP molecule.

Mentions: The electron transfer behavior will affect the adsorption intensity of inhibitor molecules on metal surface. Figure 4 shows the partial density of states (PDOS) of the active groups in OP and IM molecules before and after mixture. The corresponding adsorption intensities of the active groups in inhibitor molecules were analyzed. It is seen that after mixture, DOS peaks of s and p orbitals of the benzene ring and oxygen atom in OP molecule, and the imidazoline ring in IM molecule shift to lower energy, the peak position of the benzene ring in IM are hardly changed. This indicates that both the adsorption of OP and IM molecules on Fe surface enhance after mixture.


Study on Synergistic Mechanism of Inhibitor Mixture Based on Electron Transfer Behavior
PDOS of benzene ring (a) and O atoms (b) of OP molecule before and after mixing with IM molecule, and the PDOS of the imidazoline ring (c) and the benzene ring (d) of IM molecule before and after mixing with OP molecule.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5037402&req=5

f4: PDOS of benzene ring (a) and O atoms (b) of OP molecule before and after mixing with IM molecule, and the PDOS of the imidazoline ring (c) and the benzene ring (d) of IM molecule before and after mixing with OP molecule.
Mentions: The electron transfer behavior will affect the adsorption intensity of inhibitor molecules on metal surface. Figure 4 shows the partial density of states (PDOS) of the active groups in OP and IM molecules before and after mixture. The corresponding adsorption intensities of the active groups in inhibitor molecules were analyzed. It is seen that after mixture, DOS peaks of s and p orbitals of the benzene ring and oxygen atom in OP molecule, and the imidazoline ring in IM molecule shift to lower energy, the peak position of the benzene ring in IM are hardly changed. This indicates that both the adsorption of OP and IM molecules on Fe surface enhance after mixture.

View Article: PubMed Central - PubMed

ABSTRACT

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 EHOMO donate more electrons while the inhibitor molecules with lower ELUMO accept 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 (EHOMO and ELUMO of 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.

No MeSH data available.