Understanding Synergistic Effects Between Corrosion Inhibitor Molecules Using Density Functional Theory
Tóm tắt
Mild steel is widely used in variety of chemical and petrochemical industries due to its excellent mechanical, chemical and physical properties. Exposure to some aggressive media induces the appearance of corrosion that leads either to dissolution of metal or scale formation. The use of corrosion inhibitors is one of the most efficient and extensively used methods for combatting corrosion. Usually, for industrial applications, a single molecule is unable to inhibit corrosion effectively and a combination of molecules is used to obtain synergistic effects. However, the way these molecule combinations are arrived at is, usually, based on empirical trial and error methods, and the underlying scientific principles are often not well understood. Recently, Han et al. have proposed a quantum chemistry-based frontier orbital matching principle for the synergistic effect of inhibitors. In this work, we have attempted to apply this principle using density functional theory for predicting the synergistic effects observed experimentally between 2, 6-diaminopyridine (DAP) and tartaric acid (TA) as inhibitors for mild steel in 0.5 M HCl. The highest occupied molecular orbital (HOMO) energy, lowest unoccupied molecular orbital (LUMO) energy, energy gap (ΔELUMO-HOMO) and their correlation with inhibition efficiencies were analyzed. The calculated quantum chemical descriptors and interaction energies indicate that DAP is a better corrosion inhibitor than TA consistent with experiments. Mixing of DAP and TA enable the inhibitor having higher HOMO energy (DAP) to donate more electrons and the inhibitor with lower LUMO energy (TA) to receive more electrons resulting in stronger bonding interactions of DAP and TA with the steel surface. The combined interaction energy of DAP and TA placed together on the Fe (001) surface was also found to be higher in magnitude than the individual interaction energies of the respective molecules with the Fe (001) surface, thus, further confirming the observed synergism.
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