Toward first-principles modelling of charged solid-electrolyte interfaces

Oxide-electrolyte interfaces are universally present in energy storage device, nanofluidic chemical processor, drug delivery nanoparticles and containments treatment in ground water. The surface charge of all these interfaces is controlled by the pH of the electrolyte solution and this leads to the formation of the electric double layer (EDL) by deprotonation of adsorbed water molecules or protonation of the oxide surfaces. Despite of the rapid development of experimental techniques, the missing of microscopic understanding imposes a knowledge gap. In this regard, modelling and simulation of EDL can provide complementary information of the structure, dynamics and energetics of charged interfaces. Here, I will report our current methodological progress on the atomistic modelling of dielectric properties of charged oxide-electrolyte interfaces.

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