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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.


Frontier orbital energetic positions of surfactants (a) and the inhibition efficiency of inhibitors (b).
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f7: Frontier orbital energetic positions of surfactants (a) and the inhibition efficiency of inhibitors (b).

Mentions: The frontier orbital energy positions of the selected 8 kinds of surfactants are shown in Fig. 7(a). It is seen that the ELUMO of both KL and BD is lower than those of others. This means that these two kinds of molecules present the best ability in accepting electrons, while SLS and SDS show the best tendency in donating electrons. Therefore, we predict that the mixed systems of these surfactants would form strong adsorption interactions with metal surface, and then present high inhibition efficiencies. However, the electron donating ability of BTAH and the electron accepting ability of IM is the weakest, so the inhibition efficiency of IM-BTAH mixture will be low.


Study on Synergistic Mechanism of Inhibitor Mixture Based on Electron Transfer Behavior
Frontier orbital energetic positions of surfactants (a) and the inhibition efficiency of inhibitors (b).
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f7: Frontier orbital energetic positions of surfactants (a) and the inhibition efficiency of inhibitors (b).
Mentions: The frontier orbital energy positions of the selected 8 kinds of surfactants are shown in Fig. 7(a). It is seen that the ELUMO of both KL and BD is lower than those of others. This means that these two kinds of molecules present the best ability in accepting electrons, while SLS and SDS show the best tendency in donating electrons. Therefore, we predict that the mixed systems of these surfactants would form strong adsorption interactions with metal surface, and then present high inhibition efficiencies. However, the electron donating ability of BTAH and the electron accepting ability of IM is the weakest, so the inhibition efficiency of IM-BTAH mixture will be low.

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.