Performance and Mechanism of Alkylimidazolium Ionic Liquids as Corrosion Inhibitors for Copper in Sulfuric Acid...

The addition of corrosion inhibitors is an economic and environmental protection method to prevent the corrosion of copper. The adsorption, performance, and mechanism of three 1-alkyl-3-methylimidazolium hydrogen sulfate ([BMIM]HSO₄, [HMIM]HSO₄, and [OMIM]HSO₄) ionic liquids (ILs) on the copper surface in 0.5 M H₂SO₄ solutions were studied by quantum chemical calculation, quantitative structure-activity relationship (QSAR), and molecular dynamics simulation. It is found that the main reactive site is located on the imidazolium ring (especially the C2, N4, and N7 groups). When the alkyl chain of the imidazolium ring is increasing, the molecular reactivity of the ILs and the interaction between the ILs inhibitor and copper surface are enhanced. The imidazole ring of the ILs tends to be adsorbed on Cu (111) surface in parallel through physical adsorption. The order of adsorption energy is [Bmim]HSO₄ < [Hmim]HSO₄ < [OMIM]HSO₄, which is in agreement with the experimental order of corrosion efficiency. On the imidazole ring, the interaction between the copper surface and the C atom is greater than that between the copper surface and the N atom. It is found that ILs addition can hinder the diffusion of corrosion particles, reduce the number density of corrosion particles and slow down the corrosion rate. The order of inhibition ability of three ILs is [Bmim]HSO₄ < [Hmim]HSO₄ < [OMIM]HSO₄,which agree well with experimental results. A reliable QSAR correlation between the inhibition corrosion efficiency and molecular reactivity parameters of the ILs was established.