期刊
ELECTROCHIMICA ACTA
卷 56, 期 9, 页码 3322-3327出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.electacta.2011.01.021
关键词
Aluminum corrosion; Phenol inhibitors; Protonation/deprotonation cycle; pK(a) determination; Quantum electrochemistry; Interfacial phenomena
Using quantum electrochemical/thermodynamical approaches based on coupled cluster/polarized continuum models and density functional theory (CM/PCM-DFT), we investigated the corrosion inhibition mechanism of Al/NaOH system in the presence of some p-phenol derivatives. The influencing parameters on inhibitory action, i.e. charges on oxygen and hydrogen atoms of hydroxyl group, charge transfer, interaction energy, molecular activity and softness, electric dipole moment and de-solvation free energy, were determined for both neutral and deprotonated species at metal solution interface. A good correlation was observed between these parameters and inhibition efficiency data reported in the literature. By introducing an appropriate thermodynamic procedure, we also determined the proton-loss tendency of the molecules nearby interface. The results were amazing and revealed a complicated protonation/deprotonation cycle for inhibitor species inside electrical double layer; the corrosive agents in the vicinity of metal surface become locally neutralized and pushed away. (C) 2011 Elsevier Ltd. All rights reserved.
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