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Periodic supercell models of electric double layers formed at the interfacebetween a charged surface and an electrolyte are subject to serious finite sizeerrors and require certain adjustments in the treatment of the long-rangeelectrostatic interactions. In a previous publication (C. Zhang, M. Sprik,Phys. Rev. B 94, 245309 (2016)) we have shown how this can be achieved usingfinite field methods. The test system was the familiar simple point chargemodel of a NaCl aqueous solution confined between two oppositely charged walls.Here this method is extended to the interface between the (111) polar surfaceof a NaCl crystal and a high concentration NaCl aqueous solution. The crystalis kept completely rigid and the compensating charge screening the polarizationcan only be provided by the electrolyte. We verify that the excess electrolyteionic charge at the interface conforms to the Tasker 1/2 rule for compensatingcharge in the theory of polar rocksalt (111) surfaces. The interface can beviewed as an electric double layer with a net charge. We define a generalizedHelmholtz capacitance $C_\text{H}$ which can be computed by varying the appliedelectric field. We find $C_\text{H} = 8.23 \, \mu \mathrm{Fcm}^{-2}$, whichshould be compared to the $4.23 \, \mu \mathrm{Fcm}^{-2}$ for the (100)non-polar surface of the same NaCl crystal. This is rationalized by theobservation that compensating ions shed their first solvation shell adsorbingas contact ions pairs on the polar surface.

Charge compensation at the interface between the polar NaCl(111) surface and a NaCl aqueous solution