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Recently the reversible heat production during the electric double layer(EDL) buildup in a sodium chloride solution was measured experimentally[Janssen et al., Phys. Rev. Lett. 119, 166002 (2017)] and matched withtheoretical predictions from density functional theory and molecular dynamicssimulations [Glatzel et al., J. Chem. Phys. 154, 064901 (2021)]. In the latter,it was found that steric interactions of ions with the electrode's walls, whichresult in the so-called Stern layer, are sufficient to explain the experimentalresults. As only symmetric ion sizes in a restricted primitive model wereexamined, it is instructive to investigate systems of unequal ion sizes thatlead to modified Stern layers. In this work, we explore the impact of ionasymmetry on the reversible heat production for each electrode separately. Inthis context, we further study an extension of the primitive model wherehydration shells of ions can evade in the vicinity of electrode's walls. Wefind a strong dependence on system parameters such as the particle sizes andthe total volume taken by particles. Here, we even found situations where oneelectrode was heated and the other electrode was cooled at the same time duringcharging, while, in sum, both electrodes together behaved very similarly to thealready mentioned experimental results. Thus, heat production should also bemeasured in experiments for each electrode separately. By this, the importanceof certain ingredients that we proposed to model electrolytes could beconfirmed or ruled out experimentally, finally leading to a deeperunderstanding of the physics of EDLs.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Extension of the primitive model by hydration shells and its impact on  the reversible heat production during the buildup of the electric double  layer