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

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 E_HOMO donate more electrons while the inhibitor molecules with lower E_LUMO 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 (E_HOMO

SUBMITTER: Han P 

PROVIDER: S-EPMC5037402 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature