The electrochemical double layer is essential to electrochemical reactions as it defines the potential profile at the interface and the atomic scale environment of reactants, intermediate, and products. To shed more light on the atomic scale properties of the electric double layer, we combine several different approaches, ranging from mean field modeling, via force-field molecular dynamics to density functional theory (DFT), and DFT and machine-learned molecular dynamics.
The simulations allow us to provide i) insight and a rational for the behavior of ions at charged interfaces, ii) information on the dielectric response at the interface, and will iii) show intricacies of determining the potential of zero charge from simulations and exemplify how the presence of adsorbates can reconcile contradictory experimental results on the potential of zero charge at stepped surfaces.
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